Open access article in Acta Crystallographica Section E: Structure Reports

2-Amino-5-bromopyridin-1-ium (2-amino-5-bromopyridine-κN1)trichloridozincate

Fitriani — 2013-06-01

The structure of the title salt, (C5H6BrN2)[ZnCl3(C5H5BrN2)], consists of discrete 2-amino-5-bromopyridin-1-ium cations and distorted tetrahedral (2-amino-5-bromopyridine)trichloridozincate anions. In the crystal, the complex anions and cations are linked via N—H⋯Cl hydrogen bonds into layers parallel to (101). Short Br⋯Cl contacts of 3.4239 (11) and 3.4503 (12) Å are observed, as well as π–π stacking interactions between the pyridine and pyridinium rings, with alternating centroid-to-centroid distances of 3.653 (2) and 3.845 (2) Å.

Methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

Zama, S. — 2013-06-01

In the crystal of the title compound, C7H9N3O4, molecules are linked by weak C—H⋯O hydrogen bonds into chains along the a-axis direction. The dihedral angle between the ring and the nitro group is 3.03 (6), while that between the ring and the acetate group is 85.01 (3)°.

(Thiocyanato-κS)tris(thiourea-κS)mercury(II) chloride

Shihabuddeen Syed, A. — 2013-06-01

In the title salt, [Hg(NCS)(CH4N2S)3]Cl, the Hg2+ ion is coordinated in a severely distorted tetrahedral manner by three thiourea groups and one thiocyanate anion through their S atoms. The S—Hg—S angles vary widely from 87.39 (5) to 128.02 (4)°. Weak intramolecular N—H⋯S hydrogen bonds are observed, which form S(6) ring motifs. In the crystal, the ions are linked by N—H⋯N and weak N—H⋯Cl interactions, generating a three-dimensional network.

2-(4-Fluorophenyl)-5-iodo-7-methyl-3-phenylsulfinyl-1-benzofuran

Choi, H.D. — 2013-06-01

In the title compound, C21H14FIO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007 (1) Å] of the benzofuran fragment and the pendant 4-fluorophenyl and phenyl rings are 3.66 (7) and 82.37 (6)°, respectively. In the crystal, molecules are linked by pairs of C—H⋯I hydrogen bonds into centrosymmetric dimers, which are further packed into stacks along the b axis by C—H⋯O hydrogen bonds. In addition, the stacked molecules exhibit inversion-related S⋯O contacts [2.9627 (14) Å] involving the sulfinyl groups.

N-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)acetamide

Bassoude, I. — 2013-06-01

The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08 (13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21 (4) and 82.84 (4)°, respectively. An intramolecular N—H⋯N hydrogen bond is observed. In the crystal, molecules form inversion dimers via pairs of C—H⋯O hydrogen bonds. π–π interactions, with centroid–centroid distances of 3.4916 (9) Å, connect the dimers into a three-dimensional network.

(1S,3R,8R)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-9-en-11-one

Najia, O. — 2013-06-01

The title compound, C16H22Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings and an additional three-membered ring arising from the reaction of himachalene with dichlorocarbene. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, whereas the seven-membered ring displays a screw-boat conformation; the dihedral angle between the rings (all atoms) is 59.65 (14)°.

10-Methyl-2-oxo-4-phenyl-2,11-dihydropyrano[2,3-a]carbazole-3-carbonitrile

Thiruvalluvar, A. — 2013-06-01

In the title molecule, C23H14N2O2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1018 (8) Å]. The pyrrole ring makes dihedral angles of 4.44 (5), 3.84 (5), 2.18 (5) and 56.44 (5)° with the pyran, fused benzene rings and phenyl ring, respectively. In the crystal, pairs of N—H⋯O hydrogen bonds generate R22(14) loops and a C—H⋯N interaction is also found. Molecules are further linked by a number of π–π interactions [centroid–centroid distances vary from 3.5702 (5) to 3.7068 (6) Å], forming a three-dimensional network.

1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl]propane-1-one

Patel, U.H. — 2013-06-01

In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9) and 69.02 (16)° with the 2-benzyloxy-6-hydroxy-4-methylphenyl and 3,5-bis(trifluoromethyl)phenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis(trifluoromethyl)phenyl rings is 68.97 (9)°. An intramolecular O—H⋯N hydrogen bond is observed, which forms an S(6) graph-set motif. In the crystal, pairs of weak C—H⋯F halogen interactions link the molecules into inversion dimers while molecular chains along [100] are formed by C—H⋯O contacts.

Bis{2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium} tetracyanidoplatinate(II) tetrahydrate

Gámez-Heredia, R. — 2013-06-01

The asymmetric unit of the title hydrated complex salt, (C18H14N5)2[Pt(CN)4]·4H2O, consists of one 2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium cation, half a tetracyanidoplatinate(II) dianion, which is located about a crystallographic inversion center, and two water molecules of crystallization. The PtII atom has a square-planar coordination environment, with Pt—CCN distances of 1.992 (4) and 2.000 (4) Å. In the cation, there is an N—H⋯N hydrogen bond linking adjacent pyridinium and pyridine rings in positions 4 and 5. Despite this, the organic component is non-planar, as shown by the dihedral angles of 10.3 (2), 6.60 (19) and 15.66 (18)° between the planes of the central imidazole ring and the pyridine/pyridinium substituents in the 2-, 4- and 5-positions. In the crystal, cations and anions are linked via O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds, forming a three-dimensional network. Additional π–π, C—H⋯O and C—H⋯N contacts provide stabilization to the crystal lattice.

9-[3-(Carbazol-9-yl)-5-methylphenyl]carbazole

Kim, J.E. — 2013-06-01

The title compound, C31H22N2, crystallizes with two symmetry-independent molecules in the asymmetric unit. The molecules have slightly different conformations, the dihedral angles between the central phenyl ring and the carbazolyl groups being 56.29 (4) and 59.57 (4)° in one molecule and 48.71 (4) and 65.47 (4)° in the other. In the crystal, molecules are linked by weak C—H⋯π and π–π [centroid–centroid distances = 3.7698 (10), 3.8292 (9), 3.9429 (10) and 3.9431 (10) Å].

1-Methyl-3-(2-oxo-2H-chromen-3-yl)-1H-imidazol-3-ium picrate

Tuyen, N.V. — 2013-06-01

The title salt, C13H11N2O2+·C6H2N3O7−, is the unexpected product of a domino reaction of 3-cyanomethyl-1-methylimidazolium chloride with salicylic aldehyde in the presence of picric acid. In the cation, the 1H-imidazole ring is twisted by 63.2 (1)° from the 2H-chromen plane. In the crystal, cations and anions are alternately stacked along the a axis through π–π stacking interactions between the almost parallel aromatic rings [centroid–centroid distances = 3.458 (2) and 3.678 (2) Å]. The stacks are further linked by C—H⋯O hydrogen bonds into a two-tier layer parallel to (001).

Pyridinium bis(pyridine-κN)tetrakis(thiocyanato-κN)ferrate(III)

Shylin, S.I. — 2013-06-01

In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the FeIII ion is coordinated by four thiocyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octahedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N—H⋯S hydrogen bonding. The asymmetric unit consists of one FeIII cation, four thiocyanate anions, two coordinated pyridine molecules and one pyridinium cation. The structure exhibits π–π interactions between pyridine rings [centroid–centroid distances = 3.7267 (2), 3.7811 (2) and 3.8924 (2) Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58 (2):0.42 (2).

15-Methoxy-14,15-dihydroandranginine

Wang, D.-L. — 2013-06-01

The title polycyclic alkaloid, C22H26N2O3, an indole derivative obtained from Melodinus yunnanensis, comprises three chiral C atoms and crystallizes as a racemate. Its seven-membered heterocyclic ring has a twisted conformation, with the N atom within the plane of the indole moiety and with two adjacent C atoms deviating in opposite directions from its plane by 0.756 (3) (methylene C) and −0.802 (3) Å (methine C). In the crystal, pairs of N—H⋯O hydrogen bonds connect the molecules into centrosymmetric dimers.

4-Hydroxy-1,2,6-trimethylpyridinium chloride monohydrate

Seethalakshmi, T. — 2013-06-01

In the crystal of the title hydrated molecular salt, C8H12NO+·Cl−·H2O, the water molecule makes two O—H⋯Cl hydrogen bonds, generating [010] zigzag chains of alternating water molecules and chloride ions. The cation is bonded to the chain by an O—H⋯O hydrogen bond and two weak C—H⋯Cl interactions. Weak aromatic π–π stacking [centroid–centroid separation = 3.5175 (15) Å] occurs between the chains.

3-(2-Fluorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran

Choi, H.D. — 2013-06-01

In the title compound, C17H15FO2S, the benzofuran ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2) Å, makes a dihedral angle of 79.02 (5)° with the plane of the 2-fluorophenyl group. In the crystal, molecules are linked by pairs of weak C—H⋯O hydrogen bonds into centrosymmetric dimers.

Ethyl 1′′-benzyl-1′-methyl-2′′-oxodispiro[indeno[1,2-b]quinoxaline-11,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate

Kannan, P.S. — 2013-06-01

In the title compound, C36H30N4O3, the quinoxaline–indene system is roughly planar, with a maximum deviation from the mean plane of 0.218 Å for the C atom shared with the central pyrrolidine ring. This latter ring forms dihedral angles of 84.54 (7) and 83.91 (8)° with the quinoxaline–indene system and the indole ring, respectively. The central pyrrolidine ring has an envelope conformation with the N atom as the flap, while the pyrrolidine and five-membered rings of the indole group adopt twisted conformation and envelope (with the C atom bearing the quinoxaline–indene system as the flap) conformations, respectively. In the crystal, molecules are linked via weak C—H⋯N hydrogen bonds, forming a chain running along [100].

Methyl (3S,10b'S)-5-chloro-9′-fluoro-1-methyl-2-oxo-5′-phenyl-10b'H-spiro[indoline-3,1′-pyrazolo[3,2-a]isoquinoline]-2′-carboxylate

Kannan, P.S. — 2013-06-01

In the title compound, C27H19ClFN3O3, the pyrazole ring has a twist conformation and the six-membered ring to which it is fused has a screw-boat conformation. The mean plane of the pyrazole ring is inclined to the 2-methylindoline ring by 85.03 (9) and by 28.17 (8)° to the mean plane of the isoquinoline ring system. In the crystal, molecules are linked by pairs of C—H⋯F hydrogen bonds, forming inversion dimers. These dimers are linked via C—H⋯O hydrogen bonds, forming a two-dimensional network lying parallel to (10-1).

Methyl 5′′-chloro-1′,1′′-dimethyl-2,2′′-dioxodispiro[indoline-3,2′-pyrrolidine-3′,3′′-indoline]-4′-carboxylate

Kannan, P.S. — 2013-06-01

In the title compound, C22H20ClN3O4, the central pyrrolidine ring adopts an envelope conformation on the N atom. The indolinone systems are individually roughly planar, with maximum deviations from their mean planes of 0.130 Å for the spiro C atom of the indolinone unit and 0.172 Å for the carbonyl C atom of the 5-chloro-1-methylindolinone unit. They make dihedral angles of 77.7 (8) and 86.1 (8)° with the mean plane through the central pyrrolidine ring. In the crystal, molecules are linked by N—H⋯O hydrogen bonds supported by C—H⋯O contacts into chains along the ab diagonal. The structure also features C—H⋯O hydrogen bonds, forming R22(8) and R22(16) rings and generating a three-dimensional array.

2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid

Munir, A. — 2013-06-01

In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the molecule adopts a V-shape. An intramolecular N—H⋯O interaction generates a six-membered S(6) ring motif. In the crystal, pairs of O—H⋯O hydrogen bonds involving the carboxy group link the molecules into inversion dimers with an R22(8) motif. N—H⋯O and non-classical C—H⋯O interactions connect the molecules, forming sheets propagating in (100).

2-Bromo-1,6,6-trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Fan, C.-P. — 2013-06-01

In the title compound, C19H17BrO3, the ring skeleton is located on a crystallographic mirror plane; two C atoms of the cyclohexene ring are disordered over the two locations to satisfy the preferred ring conformation. In the crystal, C—H⋯O hydrogen bonds link the molecules into chains along the a axis. π–π stacking interactions between benzoquinone rings, with a centroid–centroid distance of 3.7225 (4) Å, are also observed, which connect the chains into a two-dimensional networkparallel to the ab plane.

2,5-Dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran

Choi, H.D. — 2013-05-01

In the title compound, C17H16O3S, the dihedral angle between the 4-methylphenyl ring and the mean plane [r.m.s. deviation = 0.011 (1) Å] of the benzofuran ring system is 71.47 (5)°. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, and by slipped π–π interactions between the benzofuran ring systems of neighbouring molecules [centroid–centroid distances = 3.638 (2) and 3.766 (2) Å, interplanar distances = 3.564 (2) and 3.454 (2) Å, and slippages = 0.730 (2) and 1.501 (2) Å], forming a three-dimensional network.

2-Methoxy-4-(prop-2-en-1-yl)phenyl 4-methoxybenzoate

Pichika, M.R. — 2013-06-01

In the title compound, C18H18O4, the planes of the benzene rings are twisted by 81.60 (5)°. In the crystal, weak C—H⋯O hydrogen bonds link the molecules into supramolecular chains extending along the a axis.

(E)-3-[4-(Difluoromethoxy)-3-hydroxyphenyl]-1-phenylprop-2-en-1-one

Srinivasan, T. — 2013-05-01

In the title compound, C16H12F2O3, the plane of the phenyl ring makes a dihedral angle of 3.22 (8)° with that of the benzene ring. The molecule has an E conformation about the C=C bond. In the crystal, molecules are linked via pairs of O—H⋯O hydrogen bonds, forming inversion dimers which are further consolidated by a pair of C—H⋯O hydrogen bonds. The dimers are linked via C—H⋯O hydrogen bonds, forming columns along the b-axis direction.

8,15-Dioxa-10,13-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(16),2,4,6,9(14),10,12,17,19-nonaene

Srinivasan, T. — 2013-05-01

The asymmetric unit of the title compound, C16H10N2O2, contains one half-molecule, the complete molecule being generated by twofold rotation symmetry. The plane of the pyrazine ring forms a dihedral angle of 64.87 (6)° with that of the benzene ring, and the planes of the two benzene rings are inclined to one another by 54.20 (6)°. The O atom deviates from the plane of the benzene ring by 0.1549 (8) Å. There are no significant intermolecular interactions in the crystal.

1,3-Bis[(3-chloropyrazin-2-yl)oxy]benzene

Srinivasan, T. — 2013-05-01

The asymmetric unit of the title compound, C14H8Cl2N4O2, contains one half-molecule, the complete molecule being generated by the operation of a twofold rotation axis. The Cl atom deviates significantly from the plane of the pyrazine ring [0.0215 (4) Å]. The central benzene ring makes a dihedral angle of 72.82 (7)° with the plane of the pyrazine ring.

3-(4-Chlorophenyl)-1-cyclopropyl-2-(2-fluorophenyl)-5-phenylpentane-1,5-dione

Srinivasan, T. — 2013-05-01

In the title compound, C26H22ClFO2, the cyclopropane ring is disordered over two orientations, with site-occupancy factors of 0.64 (2) and 0.36 (2). The major occupancy component of the cyclopropane ring makes dihedral angles of 47.6 (7), 50.4 (7) and 65.4 (7)° with the fluoro-, chloro- and unsubstituted benzene rings, respectively [the corresponding values for the minor occupancy component are 47.6 (12), 51.0 (12) and 60.9 (12)°]. An intramolecular C—H⋯O hydrogen bond occurs. The F and Cl atoms deviate by 0.0508 (12) and 0.0592 (7) Å from the planes of their attached benzene rings. In the crystal, C—H⋯F hydrogen bonds link the molecules into chains along the b-axis direction.

1,3-Bis(2-methylprop-2-enoyl)-1H-benzimidazol-2(3H)-one

Haridharan, N. — 2013-06-01

The molecules of the title compound, C15H14N2O3, possesses crystallographically imposed twofold rotational symmetry, so the asymmetric unit contains one half-molecule. The fused-ring system deviates significantly from planarity; the planes of the five- and six-membered rings are twisted with respect to each other by 3.0 (1)°. In the crystal, weak C—H⋯O hydrogen bonds link molecules related by translation in [010] into chains.

{2,2′-[N,N′-Bis(pyridin-2-ylmethyl)propane-1,3-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate acetonitrile 0.064-solvate

McLauchlan, C.C. — 2013-05-01

In the title compound, [Co(C19H22N4O4)]PF6·0.064CH3CN, commonly known as [Co(bppd)]PF6·0.064CH3CN, where bppd represents the historical ligand name N,N′-bis(2-pyridylmethyl)-1,3-diaminopropane-N,N′-diacetate, the CoIII atom is coordinated in a distorted octahedral geometry with an N4O2 donor atom set. The acetate O atoms, which exhibit monodentate coordination, are oriented in a trans configuration with respect to each other, whereas the pyridyl N atoms are coordinated in a cis configuration. The compound crystallizes with two crystallographically unique cations and two anions per asymmetric unit along with a disordered, partially occupied (occupancy = 0.128) acetonitrile solvent molecule. Crystals of the title complex were found to be twinned by pseudomerohedry with a 180° rotation around [10-1] and a refined contribution of 90.5 (3)% of the major twin component.

(1S,2S,5S)-2-Methyl-3-oxo-5-(prop-1-en-2-yl)cyclohexane-1-carbonitrile

Rivadulla, M.L. — 2013-05-01

The molecule of the title compound, C11H15NO, contains a cyclohexanone ring, three defined stereocenters and an exocyclic double bond. The crystal structure is the result of a study on the Michael addition reaction of (S)-carvone with sodium cyanide using ionic liquids as the reaction medium and so the absolute configuration is known from the chemistry. The six-membered ring is in a chair conformation.

3,3′-({4-[(4,5-Dicyano-1H-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid

Centore, R. — 2013-05-01

The title compound, C17H15N7O4, is a push–pull non-linear optical chromophore containing a dialkylamino donor group and the dicyanoimidazolyl acceptor separated by a π-conjugated path. The benzene and imidazole rings are not coplanar, making a dihedral angle of 10.0 (2)°. In the crystal, molecules are linked by an extended set of hydrogen bonds and several motifs are recognized. Pairs of molecules are held together by hydrogen bonding between carboxy O—H donor groups and diazenyl N-atom acceptors, forming R22(24) ring patterns across inversion centres. Four-molecule R44(28) ring motifs are formed, again across inversion centres, through hydrogen bonding involving carboxy O—H donor groups and diazenyl and imidazole N-atom acceptors. Four-molecule R44(42) patterns are formed among molecules related by translation and involve carboxy O—H and imidazole N—H donor groups with carbonyl O-atom and imidazole N-atom acceptors.

l-Histidinium p-toluenesulfonate

Muralidharan, S. — 2013-05-01

In the title salt, C6H10N3O2+·C7H7O3S−, the imidazole ring makes a dihedral angle of 70.93 (12)° with the plane of the toluene ring. In the crystal, the ions are linked via N—H⋯O and weak C—H⋯O hydrogen bonds forming two-dimensional networks lying parallel to (001). These networks are linked via C—H⋯π interactions, forming a three-dimensional structure.

6-Chloro-2-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-1H-benzimidazole

Geiger, D.K. — 2013-05-01

The title compound, C16H11ClN2S2, co-crystallizes with a small amount of the 5-chloro- isomer. The ratio of 6-chloro- to 5-chloro- isomers is 0.969 (2):0.031 (2). One thiophen-2-yl substitutent displays rotational disorder with 80.6 (4)% of the molecules exhibiting the major orientation. In the crystal, weak C—H⋯N and C—H⋯S hydrogen-bonding interactions result in chains of molecules parallel to [001].

3-Nitrophenol–1,3,5-triazine-2,4,6-triamine (2/1)

Sangeetha, V. — 2013-06-01

The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitrophenol molecules. The mean planes of the 3-nitrophenol molecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, molecules are linked via O—H⋯N, N—H⋯N and N—H⋯O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C—H⋯π and π–π interactions [centroid–centroid distance = 3.9823 (9) Å].

Tetraammine-2κ4C-μ-cyanido-1:2κ2C:N-tricyanido-1κ3C-copper(II)palladium(II)

Suchá, V. — 2013-05-01

The title compound, [Cu(NH3)4-(μ2-NC)—Pd(CN)3], is a binuclear copper(II)palladium(II) complex, in which the CuII coordination is defined by four ammine ligands and one bridging cyanide ligand. The Cu—N bond lengths in the base of the resulting CuN5 pyramid are in the range 2.016 (3)–2.024 (3) Å and the apical Cu—N( C) distance is 2.385 (4) Å. Based on the τ parameter, the shape of the coordination polyhedron is tetragonal–pyramidal (τ = 0). All atoms of the square-planar tetracyanidopalladate(II) moiety and the CuII ion are located on a mirror plane. The electroneutral molecules interact by N—H⋯N hydrogen bonds, resulting in the formation of a three-dimensional network.

Poly[tetraaqua(5-hydroxypyridin-1-ium-3-carboxylato-κO3)tris(μ-oxalato-κ4O1,O2:O1′,O2′)dieuropium(III)]

Xu, S.-S. — 2013-05-01

In the title compound, [Eu2(C6H5NO3)2(C2O4)3(H2O)4]n, the EuIII atom is bonded to one O atom from a monodentate 5-hydroxypyridin-1-ium-3-carboxylate ligand, six O atoms from three oxalate ligands and two water molecules, exhibiting a highly distorted tricapped trigonal geometry. Three independent oxalate ligands, each lying on an inversion center, bridge the EuIII atoms, forming a brickwall-like layer parallel to (001), which is stabilized by intralayer O—H⋯O hydrogen bonds. The layers are further linked through interlayer O—H⋯O and N—H⋯O hydrogen bonds and π–π interactions between the pyridine rings [centroid–centroid distance = 3.5741 (14) Å] into a three-dimensional supramolecular network.

Lup-20(29)-en-28-ol-3-one (betulone)

Boryczka, S. — 2013-05-01

The asymmetric unit of the title compound, C30H48O2, contains two independent molecules, the main difference between them being that the isopropenyl group is rotated by approximately 180°. In each molecule, the fused six-membered rings have chair–chair–chair–chair conformations and the cyclopentane ring adopts an envelope conformation with the C atom bearing the hydroxymethyl group as the flap. All ring junctions are trans-fused. With the exception of one of the methyl groups adjacent to the C=O group, all the methyl groups are in axial positions. The isopropenyl group is equatorial and the hydroxymethyl group is in an axial orientation. In the crystal, weak C—H⋯O interactions link the molecules into chains along [010]. Weak intramolecular C—H⋯O hydrogen bonds are also observed but the hydroxy groups are not involved in hydrogen bonds.

1-(2,2-Dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one

Sugumar, P. — 2013-05-01

The asymmetric unit of the title compound, C21H21Cl2NO2, contains two independent molecules that show similar geometrical features. The piperidine ring adopts a distorted boat conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring are oriented at angles of 65.4 (1) [64.7 (2)°] and 89.2 (1)° [86.3 (2)°] with respect to the least-squares plane of the piperidine ring. In the crystal, adjacent molecules are linked by a network of C—H⋯O interactions, forming a C(6) chain along the c-axis direction.

7-Methyl-1-phenyl-1,10-dihydropyrazolo[3,4-a]carbazole

Archana, R. — 2013-05-01

In the title molecule, C20H15N3, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1082 (15) Å]. The pyrrole ring makes dihedral angles of 3.17 (8)/4.10 (9), 7.20 (9) and 44.62 (9)° with the fused benzene, pyrazole and phenyl rings, respectively. In the crystal, molecules are linked via N—H⋯N hydrogen bonds, forming an infinite chain along [010]. Molecules are further linked by nine π–π [centroid–centroid distances vary from 3.6864 (11) to 3.9802 (11) Å] and one C—H⋯π interaction, forming a three-dimensional network.

Pyramidalization of a carbonyl C atom in (2S)-N-(selenoacetyl)proline methyl ester

Guzei, I.A. — 2013-05-01

The title compound, C8H13NO2Se, crystallizes as a non-merohedral twin with an approximate 9:1 component ratio with two symmetry-independent molecules in the asymmetric unit. Our density-functional theory (DFT) computations indicate that the carboxy C atom is expected to be slightly pyramidal due to an n→ π* interaction, wherein the lone pair (n) of the Se atom overlap with the antibonding orbital (π*) of the carbonyl group. Such pyramidalization is observed in one molecule of the title compound but not the other.

1,2-Bis(2,4-dinitrophenyl)disulfane

Muthulakshmi, S. — 2013-05-01

In the title molecule, C12H6N4O8S2, the dihedral angle between the benzene rings is 77.00 (8)°. The mean planes of the nitro groups are twisted slightly from the benzene rings, forming dihedral angles in the range 2.3 (2)–8.6 (3)°. The S—S bond length is 2.0458 (7) Å. Each S atom is essentially coplanar with the benzene ring to which it is attached, with deviations from the ring planes of 0.0163 (5) and 0.0538 (5) Å. In the crystal, molecules are linked through weak C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (001).

3,4,5-Trimethoxy-4′-methylbiphenyl

Lahtinen, M. — 2013-05-01

In the title compound, C16H18O3, the dihedral angle between the benzene rings is 33.4 (2)°. In the crystal, molecules are packed in a zigzag arrangement along the b-axis and are interconnected via weak C—H⋯O hydrogen bonds, and C—H⋯π interactions involving the methoxy groups and the benzene rings of neighbouring molecules.

Trilithium thioarsenate octahydrate

Mereiter, K. — 2013-05-01

The title compound, Li3AsS4·8H2O, is built up from infinite cationic [Li3(H2O)8]3+ chains which extend along [001] and are cross-linked by isolated tetrahedral AsS43− anions via O—H⋯S hydrogen bonds. Two Li and two As atoms lie on special positions with site symmetries -1 (1 × Li) and 2 (1 × Li and 2 × As). The [Li3(H2O)8]3+ chain contains four independent Li atoms of which two are in octahedral and two in tetrahedral coordination by water O atoms. An outstanding feature of this chain is a linear group of three edge-sharing LiO6 octahedra to both ends of which two LiO4 tetrahedra are attached by face-sharing. Such groups of composition Li5O16 are linked into branched chains by means of a further LiO4 tetrahedron sharing vertices with four adjacent LiO6 octahedra. The Li—O bonds range from 1.876 (5) to 2.054 (6) Å for the LiO4 tetrahedra and from 2.026 (5) to 2.319 (5) Å for the LiO6 octahedra. The two independent AsS43− anions have As—S bond lengths ranging from 2.1482 (6) to 2.1677 (6) Å [ = 2.161 (10) Å]. The eight independent water molecules of the structure donate 16 relatively straight O—H⋯S hydrogen bonds to all S atoms of the AsS4 tetrahedra [ = 3.295 (92) Å]. Seven water molecules are in distorted tetrahedral coordination by two Li and two S; one water molecule has a flat pyramidal coordination by one Li and two S. At variance with related compounds like Schlippe's salt, Na3SbS4·9H2O, there are neither alkali–sulfur bonds nor O—H⋯O hydrogen bonds in the structure.

cyclo-Tetrakis(μ2-d-penicillaminato-κ4N,S:O,S)tetrapalladium(II) 9.75-hydrate

Yokoi, A. — 2013-05-01

The asymmetric unit of the title compound, [Pd4(C5H9NO2S)4]·9.75H2O, contains two neutral tetranuclear complex molecules with similar conformations and 19.5 solvent water molecules. Of the 21 independent water molecules, three exhibit an occupancy of one-half. In each tetranuclear complex molecule, the four PdII atoms have a square-planar coordination environment and are spanned by four d-penicillaminate ligands in a κ4N,S:S,O coordination mode, forming an eight-membered Pd4S4 metallacycle. In the crystal, two tetranuclear molecules are connected to each other through eight N—H⋯O hydrogen bonds between amine and carboxylate groups, constructing a cylindrical dimer. The dimers are further hydrogen-bonded with the solvent water molecules, completing a three-dimensional network.

Bis(μ-4-formylbenzoato-κ2O:O′)bis[(4-formylbenzoato-κ2O,O′)bis(isonicotinamide-κN1)copper(II)]

Sertçelik, M. — 2013-05-01

The asymmetric unit of the centrosymmetric dinuclear title compound, [Cu2(C8H5O3)4(C6H6N2O)4], contains one half of the complex molecule. The CuII atoms are bridged by the carboxylate groups of two 4-formylbenzoate (FOB) anions. Besides the two bridging FOB anions, one additional chelating FOB anion and two isonicotinamide (INA) ligands complete the distorted CuN2O4 octahedral coordination of each Cu2+ cation. Within the asymmetric unit, the benzene and pyridine rings are oriented at dihedral angles of 25.1 (3) and 12.6 (3)°, respectively. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the molecules into a three-dimensional network. π–π contacts between the pyridine rings [shortest centroid–centroid distance = 3.821 (3) Å] may further stabilize the crystal structure. One of the formyl groups of the two FOB anions is disordered over two sets of sites with an occupancy ratio of 0.65:0.35.

2-Phenoxyethyl benzoate

Al-Noaimi, M. — 2013-05-01

In the title compound, C15H14O3, the dihedral angle between the benzene rings is 75.85 (7)°. In the crystal, centrosymmetrically related molecules are weakly associated through pairs of interactions between a benzene ring and an O atom of the ester group [ring centroid⋯O = 3.952 (7) Å], and through pairs of interactions between the other benzene ring and an O atom of the phenoxy group [ring centroid⋯O = 3.912 (7) Å], giving chains extending along [110].

(2E)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

Yamuna, T.S. — 2013-05-01

In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1 (7)°. The nitro group makes a dihedral angle of 12.5 (3)° with the benzene ring to which it is attached. In the crystal, weak C—H⋯O interactions link the molecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060 (9):0.3939 (1).

4-Formyl-2-nitrophenyl 4-bromobenzoate

Moreno-Fuquen, R. — 2013-05-01

In the title compound, C14H8BrNO5, the benzene rings form a dihedral angle of 62.90 (7)°. The central ester group is twisted away from the nitro-substituted and bromo-substituted rings by 71.67 (7) and 8.78 (15)°, respectively. The nitro group forms a dihedral angle of 7.77 (16)° with the benzene ring to which it is attached. In the crystal, molecules are linked by weak C—H⋯O interactions, forming C(12) chains which run along [001]. Halogen–halogen interactions [Br⋯Br = 3.523 (3) Å] within the chains stabilized by C—H⋯O interactions are observed.

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2(3H)-one monohydrate

Asiri, A.M. — 2013-05-01

In the title hydrate, C13H10N4O2S·H2O, the dihedral angles between the central pyrazole ring and its pendant phenyl and thiadiazole rings are 9.93 (8) and 4.56 (7)°, respectively. In the crystal, the components are linked by N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds, generating [100] chains incorporating R44(10) loops. A weak C—H⋯O interaction helps to consolidate the packing.

Mg6.75(OH)3(H0.166AsO4)3(HAsO4), a member of the M1-xM′6(OH)3(H2x/3AsO4)3(HAsO4) family (M,M′ = Co; Ni)

Weil, M. — 2013-05-01

In the structure of the title compound, magnesium hydroxide hydrogenarsenate (6.75/3/4), two different Mg2+ ions, one located on a site with symmetry 3m. (occupancy 3/4) and one on a general position, as well as two different AsO3(OH) tetrahedra (symmetry .m. with partial occupancy for the H atom for one, and symmetry 3m. with full occupancy for the H atom for the other) and one OH− ion (site symmetry .m.) are present. Both Mg2+ ions are octahedrally surrounded by O atoms. The MgO6 octahedra belonging to the partially occupied Mg2+ sites share faces, forming chains along [001]. The other type of MgO6 octahedra share corners and faces under formation of strands parallel to [001] whereby individual strands are linked through common corner atoms. The two types of AsO3(OH) tetrahedra interlink the strands and the chains, building up a three-dimensional framework resembling that of the mineral dumortierite. The OH groups were assigned on basis of bond-valence calculations and crystal chemical considerations.

μ3-Methoxido-κ3O:O:O-tris(μ-l-p-tyrosinato-κ3N,O:O)tris(l-p-tyrosinato-κ2N,O)trinickel(II,III) methanol tetrasolvate

Tapala, W. — 2013-05-01

A trinuclear nickel complex, [Ni3(C9H10NO3)6(CH3O)]·4CH4O, was synthesized and characterized as a neutral cluster containing the incomplete cubane {Ni3(μ1-O)(μ2-O)2(μ3-O)} core of 2M3–1 topology. The three nickel cations show similar octahedral coordination, {Ni(μ1-O)(μ2-O)2(μ3-O)(μ1-N)2}; the positive charge is balanced by six tyrosinate ligands and one methoxide ion. The mean oxidation state of each NiII ion is therefore +2.33. The common coordination modes, chelating (via the amino N and the carboxylate O atoms) and bridging (via the carboxylate O atom), are exhibited by the tyrosinates. Three interligand (intracluster) N—H⋯O hydrogen-bonding interactions stabilize the incomplete cubane-type moiety. Additional N—H⋯O, O—H⋯O and C—H⋯O interactions are formed between clusters, and between the clusters and methanol molecules to regulate the spatial orientation of the tyrosinate and the assembly of the clusters in the crystal. The approximate equilateral triangular arrangement of the three nickel cations in the incomplete cubane-type moiety suggests the possible magnetic frustration, and the proximity of these metal cations indicates weak metallic bonds. The structure contains approximately 39% solvent-accessible volume between the clusters. This is filled with 17 molecules of disordered methanol and was modelled with SQUEEZE [Spek (2009). Acta Cryst. D65, 148–155]; the reported unit-cell characteristics do not take these molecules into account. The H atoms of the solvent molecules have not been included in the crystal data.

catena-Poly[[bis(2-methoxyaniline-κN)cadmium]-di-μ-thiocyanato-κ2N:S;κ2S:N]

Chemli, R. — 2013-05-01

The structure of the title compound, [Cd(NCS)2(C7H9NO)2]n, consists of cadmium–thiocyanate layers parallel to the ab plane. Pairs of CdII ions are bridged by two end-to-end inversely bridging μ-NCS-N:S thiocyanate groups, forming a two-dimensional network with the remaining two trans positions of the octahedrally coordinated CdII ions occupied by the N atoms of two neutral 2-methoxyaniline ligands. The crystal structure is stabilized by intralayer N—H⋯S hydrogen bonds.

2-Phenylethanaminium 4-hydroxybenzoate

Sudhahar, S. — 2013-05-01

In the title salt, C8H12N+·C7H5O3−, the cation is disordered over two orientations with site occupancies of 0.565 (7) and 0.435 (7). In the anion, the carboxylate group makes the dihedral angle of 4.19 (18)° with the benzene ring. In the crystal, the ions are connected by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network.

Dimethyl 2-aminobiphenyl-4,4′-dicarboxylate

Lehane, R.L. — 2013-05-01

The title compound, C16H15NO4, exhibits two near-planar aromatic ester groups with a maximum aryl–ester torsion angle of 1.9 (2)°. The dihedral angle between the benzene rings is 44.7 (1)°. In the crystal, N—H⋯O hydrogen bonding is observed along with C—H⋯O contacts, forming chanins along [101]. No π–π interactions were noted between the benzene rings.

(Z)-3-(2-Aminoanilino)-1-phenylbut-2-en-1-one

Karthikeyan, S. — 2013-05-01

In the title compound, C16H16N2O, the phenyl and 2-aminophenyl rings are almost perpendicular to one another, with a dihedral angle of 82.77 (8)°. There is an intramolecular N—H⋯O hydrogen bond in the molecule. In the crystal, molecules are linked via N—H⋯O hydrogen bonds forming chains along [001]. There are also C—H⋯π interactions present, linking the chains to form a three-dimensional structure.

9,10-Dioxo-9,10-dihydroanthracene-1,4-diyl diacetate

Zhang, J.-J. — 2013-05-01

In the title compound, C18H12O6, the anthraquinone ring system is nearly planar [maximum deviation = 0.161 (3) Å] and both acetate groups are located on the same side of the ring plane. A supramolecular architecture arises in the crystal owing to π–π stacking between parallel benzene rings of adjacent molecules [centroid–centroid distance = 3.883 (4) Å] and weak intermolecular C—H⋯O hydrogen bonding.

catena-Poly[[tetraaquacadmium]-μ-5,5′-(1,4-phenylene)di(tetrazol-2-ido)-κ2N2:N2′]

Dang, Q. — 2013-05-01

In the title compound, [Cd(C8H4N8)(H2O)4]n, 5,5′-(1,4-phenylene)di(tetrazol-2-ide) (L) ligands bridge CdII atoms into polymeric chains along [201]. The CdII atom is situated on an inversion centre and is coordinated by two N atoms from two L ligands and by four water O atoms in a distorted octahedral geometry. In the L ligand, the benzene ring resides on an inversion centre and the tetrazole rings are twisted from its plane by 22.3 (1)°. An extensive hydrogen-bonding network formed by classical O—H⋯N and O—H⋯O interactions consolidates the crystal packing, linking the poymeric chains into a three-dimensional structure.

(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide

Cavallo, G. — 2013-05-01

The title adduct, [K(C30H24F12I3NO6)]I, gives an extended tape of cations linked through I⋯I− halogen bonds (XBs), two of them being quite short and one quite long. In the structure, the cation is hosted in a cavity formed by the arms of the podand which presents a closed conformation wherein two tetrafluoroiodobenzene rings are near parallel [dihedral angle = 15.8 (4)°; centroid–centroid distance = 3.908 (5) Å] and the third ring is closer to orthogonal [dihedral angles = 66.28 (14) and 75.20 (19)°] to the other two rings. The coordination sphere of the K+ cation is composed of the six O atoms, the N atom and an F atom in the ortho position of one of the rings.

Methyl 9-(4-methoxyphenyl)-19-methyl-3,12-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene-10-carboxylate

Selvanayagam, S. — 2013-05-01

The title ester, C27H30N2O3, crystallizes with two independent molecules in the asymmetric unit whose geometrical features are similar. In each molecule, the pyrrolidine ring adopts an envelope conformation, with the fused C atom shared with the piperidine ring as the flap, and the piperidine ring adopts a chair conformation. In the crystal, C—H⋯π interactions link the inversion-related molecules and form a dimeric arrangement in the unit cell.

Methyl 3,5-bis[(3-chloropyrazin-2-yl)oxy]benzoate

Srinivasan, T. — 2013-05-01

In the title compound, C16H10Cl2N4O4, the pyrazine rings make dihedral angles of 67.82 (9) and 75.91 (9)° with the benzene ring, while the dihedral angle between the pyrazine rings is 44.69 (10)°. The methoxycarbonyl group makes a dihedral angle of 16.82 (8)° with the benzene ring to which it is attached. In the crystal, C—H⋯O hydrogen bonds link the molecules, forming chains running along the ab plane.

3-Hydroxy-1-[(morpholin-4-yl)methyl]pyridazin-6(1H)-one

Santhi, P.R. — 2013-05-01

In the title compound, C9H13N3O3, the morpholine ring adopts a chair conformation and its mean plane makes a dihedral angle of 68.00 (11)° with the pyridazine ring. The carbonyl O atom deviates from the plane of the pyridazine ring by 0.0482 (12) Å. An intramolecular C—H⋯O hydrogen bond occurs. In the crystal, molecules are linked by O—H⋯O and C—H⋯O hydrogen bonds, forming chains along [1\overline{1}0].

5-Bromo-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran

Choi, H.D. — 2013-05-01

In the title compound, C15H10BrFO2S, the 2-fluorophenyl ring makes a dihedral angle of 32.28 (6)° with the mean plane [r.m.s. deviation = 0.010 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds and Br⋯O contacts [3.0917 (13) Å], forming a three-dimensional network.

Bis(cinnamato-κO)(1,10-phenanthroline-κ2N,N′)copper(II)

Benslimane, M. — 2013-05-01

The title mononuclear CuII complex, [Cu(C9H7O2)2(C12H8N2)], is comprised of a CuII cation, two cinnamate (L−) ligands and a 1,10-phenanthroline (phen) ligand. The CuII atom and phen ligand lie on a twofold rotation axis. The CuII atom is coordinated by two O atoms from two carboxylate groups of two (L−) ligands and two N atoms from one phen ligand, exhibiting a distorted square-planar geometry. In the crystal, molecules are assembled into supramolecular chains parallel to the c axis through weak C—H⋯O hydrogen bonds involving the phen and cinnamate ligands.

Pyridinium bis(pyridine-κN)tetrakis(thiocyanato-κN)ferrate(III)–pyrazine-2-carbonitrile–pyridine (1/4/1)

Shylin, S.I. — 2013-05-01

In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2]·4C5H3N3·C5H5N, the FeIII ion is located on an inversion centre and is six-coordinated by four N atoms of the thiocyanate ligands and two pyridine N atoms in a trans arrangement, forming a slightly distorted octahedral geometry. A half-occupied H atom attached to a pyridinium cation forms an N—H⋯N hydrogen bond with a centrosymmetrically-related pyridine unit. Four pyrazine-2-carbonitrile molecules crystallize per complex anion. In the crystal, π–π stacking interactions are present [centroid–centroid distances = 3.6220 (9), 3.6930 (9), 3.5532 (9), 3.5803 (9) and 3.5458 (8) Å].

14-Bromo-12-chloro-2,16-dioxapentacyclo[7.7.5.01,21.03,8.010,15]henicosa-3(8),10,12,14-tetraene-7,20-dione

Kennedy, A.R. — 2013-05-01

In the title compound, C19H16BrClO4, both the fused xanthene rings and one of the cyclohexane rings adopt envelope conformations, while the other cyclohexane ring is in a chair conformation. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, forming infinite chains running along [10\overline{1}] incorporating R22(16) ring motifs. In addition, C—H⋯π interactions and weak π–π stacking interactions [centroid–centroid distance = 3.768 (3) Å] help to consolidate the packing.

9H-Carbazole-9-carbothioic dithioperoxyanhydride

Uludağ, N. — 2013-05-01

The whole molecule of the title compound, C26H16N2S4, is generated by twofold rotational symmetry. The carbazole skeleton is nearly planar [maximum deviation = 0.054 (5) Å]. In the crystal, aromatic π–π stacking is observed between parallel carbazole ring systems of adjacent molecules, the shortest centroid–centroid distances between pyrrole and benzene rings being 3.948 (3) and 3.751 (3) Å.

12-Dimethylamino-2,2-difluoro-8-phenyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium

Wang, Z.-Y. — 2013-05-01

In the title boron–dipyrromethene derivative, C17H16BF2N3, the benzene ring and the boron–dipyrromethene mean plane form a dihedral angle of 55.82 (8)°. In the crystal, pairs of C—H⋯F interactions link the molecules, forming inversion dimers. Further C—H⋯F interactions link the dimers into a three-dimensional network.

(4S)-4-[(R)-Chloro(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one

Gaumet, V. — 2013-05-01

In the title compound, C10H9ClN2O4, the oxazolidinone ring adopts a near-planar conformation, with mean and maximum deviations of 0.0204 (8) and 0.0328 (8) Å, respectively. The nitro group is twisted slightly from the plane of the benzene ring, making a dihedral angle of 6.79 (3)°. The dihedral angle between the mean oxazolidinone plane and the benzene ring is 56.21 (3)°. In the crystal, N—H⋯O hydrogen bonds and N—O⋯π interactions [O⋯centroid distances = 3.478 (1) and 3.238 (1) Å] dominate the packing, forming infinite zigzag chains along the b-axis direction. Neighbouring chains are linked together through C—H⋯O and C—H⋯Cl interactions. The absolute configuration of the two stereogenic centres was determined using the anomalous dispersion of the Cl atom.

2-[(3,3-Dimethylindolin-2-ylidene)methyl]-4-[(3,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate chloroform disolvate

Smith, G. — 2013-05-01

In the title squaraine dye solvate, C26H24N2O2·2CHCl3, the dye molecule is essentially planar, except for the methyl groups, having a maximum deviation over the 26-membered delocalized bond system of 0.060 (2) Å. It possesses crystallographic twofold rotational symmetry with the indole ring systems adopting a syn conformation. The molecular structure features intramolecular N—H⋯O hydrogen bonds enclosing conjoint S7 ring motifs about one of the dioxocyclobutene O atoms, while the two chloroform solvent molecules are linked to the second O atom through C—H⋯O hydrogen bonds.

(E)-N-(3,3-Diphenylallylidene)-2-(trifluoromethyl)aniline

Yu, B.-Y. — 2013-05-01

In the title compound, C22H16F3N, the C=N bond of the central imine group adopts an E conformation. The dihedral angles between the 2-(trifluoromethyl)phenyl ring and the benzene rings are 9.34 (1) and 68.8 (1)°. The imine group displays a C—C—N=C torsion angle of 41.6 (3)°. In the crystal, weak C—H⋯F hydrogen bonds link the molecules into chains parallel to the b-axis direction.

3-[(1-Bromonaphthalen-2-yl)methoxy]-5,5-dimethylcyclohex-2-enone

Fang, L.-L. — 2013-05-01

In the title compound, C19H19BrO2, the cyclohexenone ring adopts an envelope conformation with the C atom bearing the methyl substituents as the flap. In the crystal, weak π–π stacking is observed between parallel aromatic rings of adjacent molecules, the centroid–centroid distance being 3.694 (6) Å. The entire bromonaphthylmethyl unit is disordered over two orientations, with a site-occupancy ratio of 0.5214 (19):0.4786 (19).

8-{[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline monohydrate

Shen, H. — 2013-05-01

In the title hydrate, C19H15N3O3·H2O, the three aromatic groups in the quinoline derivative are close to coplanar: the central oxadiazole fragment makes dihedral angles of 15.7 (2)° with the benzene ring and 5.30 (14)° with the quinoline ring system. In the crystal, the organic molecules are connected with water molecules by pairs of O—H⋯N hydrogen bonds involving the quinoline and oxadiazole N atoms. The molecules form stacks along the a axis, neighboring molecules within each stack being related by inversion and the shortest distance between the centroids of the oxadiazole and pyridine rings being 3.500 (2) Å. Molecules from neighboring stacks are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional structure.

[(2S,3aR,6aR)-5-Oxohexahydrofuro[3,2-b]furan-2-yl]methyl acetate

González, M. — 2013-05-01

The title compound, C9H12O5, is a bicyclic lactone, presenting a 2,6-dioxabicyclo[3.3.0]octan-3-one skeleton, which was obtained through an intramolecular lactonization. The bicyclic lactone presents a cis ring-junction and a 1,5-trans-substituted tetrahydrofuran. Both five-membered rings are in twisted envelope conformations with one of the fused C atoms as the flap. The dihedral angle between the mean planes of the bicyclic lactone residue, defined by the dihydrofuran-2(3H)-one and the tetrahydrofuran rings, is 69.5 (2)°. The atoms of the ester chain are coplanar [maximum deviation = 0.013 (2) Å]. The absolute structure was not determined.

Di-μ-cyanido-tetracyanido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)[N-(quinolin-8-yl)quinoline-2-carboxamidato]diiron(III)nickel(II) 2.07-hydrate

Yang, Y. — 2013-05-01

The asymmetric unit of the title complex, [Fe2Ni(C19H12N3O)2(CN)6(C16H36N4)]·2.07H2O, contains one [Fe(qcq)(CN)3]− anion, half a [Ni(teta)]2+ cation and two partially occupied interstitial water molecules [qcq− is the N-(quinolin-8-yl)quinoline-2-carboxamidate anion and teta is 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]. In the complex molecule, two [Fe(qcq)(CN)3]− anions additionally coordinate the central [Ni(teta)]2+ cation through cyanide groups in a trans mode, resulting in a trinuclear structure with the Ni2+ cation lying on an inversion centre. The two interstitial water molecules are partially occupied, with occupancy factors of 0.528 (10) and 0.506 (9). O—H⋯O and O—H⋯N hydrogen bonding involving the two lattice water molecules and the carbonyl function and a teta N atom in an adjacent cluster leads to the formation of layers extending parallel to (010).

Poly[[diaqua(μ4-benzene-1,2,4,5-tetracarboxylato)tetrakis(1H-imidazole-κN3)dicopper(II)] N,N-dimethylformamide monosolvate]

Zhou, X.-F. — 2013-05-01

The asymmetric unit of the polymeric title compound, {[Cu2(C10H2O8)(C3H4N2)4(H2O)2]·C3H7NO}n, contains two independent CuII ions, each coordinated by one water molecule, two imidazole N atoms and two carboxylate O atoms from benzene-1,2,4,5-tetracarboxylate anions in a distorted square-pyramidal geometry. The benzene-1,2,4,5-tetracarboxylate anion bridges four CuII ions, forming a polymeric sheet parallel to (010). In the crystal, extensive N—H⋯O and O—H⋯O hydrogen bonds link the polymeric sheets and dimethylformamide solvent molecules into a three-dimensional supramolecular structure.

3,4-Dihydro-1H-benzo[c]chromene-1,6(2H)-dione

Cui, L.-Y. — 2013-05-01

In the title compound, C13H10O3, the pyranone and benzene rings are almost coplanar, making a dihedral angle of 1.9 (1)°. The cyclohexenone ring adopts an envelope conformation, with a methylene C atom located at the flap and displaced by 0.639 (3) Å from the mean plane of the other five atoms. In the crystal, pairs of weak C—H⋯π interactions occur between inversion-related molecules.

2,4-Bis(furan-2-yl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one

Venkateshwaramoorthi, R. — 2013-05-01

In the title compound, C18H21NO3, the bicyclic ring system adopts a twin-chair conformation. The two methyl groups attached to the bicycle are in an equatorial orientation for both rings. One of the furan rings is disordered over two orientations with an occupancy ratio of 0.686 (6):0.314 (6). In the crystal, very long N—H⋯O hydrogen bonds connect the molecules into a chain perpendicular to the ac plane.

Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate

Yamuna, A.J. — 2013-05-01

The title compound, C11H10BrNO3, is close to planar with the benzofuran unit and the ester group subtending a dihedral angle of 5.25 (2)°. The molecular structure features an intramolecular N—H⋯O interaction. In the crystal, N—H⋯O hydrogen bonds involving carboxyl O-atom acceptors generate a chain extending along [201].

Bis[4-chloro-2-(quinolin-8-yliminomethyl)phenolato-κ3N,N′,O]cobalt(III) trichloridomethanolcobaltate(II)

Luo, X.-J. — 2013-05-01

The reaction of 4-chloro-2-(quinolin-8-yliminomethyl)phenol (HClQP) with cobalt(II) dichloride hexahydrate in methanol/chloroform under solvothermal conditions yielded the title compound, [Co(C16H10ClN2O)2][CoCl3(CH3OH)]. The CoIII atom is six-coordinated in a slightly distorted octahedral geometry by four N atoms and two O atoms of two tridentate HClQP ligands, which are nearly perpendicular to each other, making a dihedral angle of 86.95°. The CoII atom is four-coordinated by three Cl atoms and one O atom from a methanol ligand in a distorted tetrahedral geometry. The crystal packing is consolidated by intermolecular O—H⋯Cl, C—H⋯Cl and C—H⋯O hydrogen bonds, forming a three-dimensional supramolecular structure, in which [CoIICl3(CH3OH)] anions are connected via O—H⋯Cl and C—H⋯Cl hydrogen bonds into centrosymmetric dimers. Neighboring cobalt(III) complexes form dimers through C—H⋯O hydrogen bonds, as well as π–π stacking [centroid–centroid distances = 3.30 (2) Å] between the planar quinoline systems of one HClQP ligand and the phenolate ring of another.

tert-Butyl 4-{5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}piperazine-1-carboxylate

Sreenivasa, S. — 2013-05-01

In the title compound, C18H21F3N4O4, the piperazine ring adopts a chair conformation and the dihedral angle between the oxadiazole and benzene rings is 6.45 (14)°. The C atoms and their attached H atoms in the piperazine ring are disordered, with site-occupation factors of 0.576 (12) and 0.424 (12). In the crystal, molecules are linked through weak C—H⋯O interactions, generating an R22(12) motif. Further, secondary C—H⋯O intermolecular interactions link the molecules into C(6) chains along [100].

2,2′-(Carbonothioyldisulfanediyl)bis(2-methylpropanoic acid)

Moreno-Fuquen, R. — 2013-05-01

The molecular structure of the title compound, C9H14O4S3, exhibits intramolecular C—H⋯S hydrogen bonds. In the crystal, pairs of O—H⋯O hydrogen bonds lead to the formation of centrosymmetric dimers, which are in turn connected by weak C—H⋯O interactions. The combination of these interactions generates edge-fused R22(8) and R22(20) rings running along [211].

2-[(2-Chloroquinolin-3-yl)(hydroxy)methyl]acrylonitrile

Anuradha, T. — 2013-05-01

In the title compound, C13H9ClN2O, the dihedral angle between the acrylonitrile C=C—CN plane and the quilonine ring system is 71.3 (2)°. In the crystal, molecules are linked by O—H⋯N hydrogen bonds, forming chains along [01-1]. The chains are linked into a three-dimensional network through C—H⋯N interactions.

An unknown solvate of 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine

Sreenivasa, S. — 2013-05-01

In the title compound, C18H20Cl2N2O2S, the piperazine ring adopts a chair conformation. The dihedral angle between the sulfonyl-bound benzene ring and the best-fit plane through the six non-H atoms of the piperazine ring is 72.22 (12)°; those between the dichlorobenzene ring and the sulfonyl and piperazine rings are 2.44 (13) and 74.16 (2)°, respectively. In the crystal, molecules are connected through weak C—H⋯O interactions into a hexameric unit generating a R66(60) motif in the ab plane. The molecules are also connected into C(4) chains through weak C—H⋯N interactions. The solvent used to grow the crystal was a mixture of dichloromethane and methanol, but the resulting electron density was uninterpretable. The solvent contribution to the scattering was removed with the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. The formula mass and unit-cell characteristics do not take into account the disordered solvent.

Diethyl(μ3-2-methyl-4-oxo-4H-pyran-3-olato-κ4O3,O4:O3:O3)tris(μ2-2-methyl-4-oxo-4H-pyran-3-olato-κ3O3,O4:O3)trizinc toluene disolvate

Petrus, R. — 2013-05-01

The title compound, [Zn3(C2H5)2(C6H5O3)4]·2C7H8, crystallizes with one complex molecule solvated by two molecules of toluene in the asymmetric unit. The ZnII ions are coordinated by two terminal ethyl (Et) groups and four maltolate ligands, which act as μ3- and μ2-bridges. The metal atoms are arranged in an incomplete cubane Zn3O4 core structure, derived from one EtZnO3 tetrahedron, one EtZnO4 bipyramid and one ZnO6 octahedron, sharing common corners. The structure is stabilized by weak C—H⋯O and C—H⋯π interactions.

2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole

Abdel-Wahab, B.F. — 2013-05-01

In the title compound, C24H17BrFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.043 Å), with all but the perpendicular fluorobenzene ring substituents [dihedral angle = 77.9 (3)°] being very approximately coplanar [dihedral angle with the 2-thienyl ring = 19.4 (3)° and with the bromobenzene ring = 20.3 (3)°; dihedral angle between the 2-thienyl and attached phenyl ring = 11.0 (4)°], so that the molecule has a T-shape. In the crystal, supramolecular chains along the b-axis direction are sustained by C—H⋯S and C—Br⋯π interactions.

(1S,3R,8R,9S,11R)-10,10-Dibromo-2,2-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.01,3.09,11]tridecane

Oukhrib, A. — 2013-05-01

The title compound, C17H24Br2Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules. Each molecule is built up from fused six-, seven- and two three-membered rings. In both molecules, the six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. No specific intermolecular interactions are noted in the crystal packing.

2,4,6-Triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy)propanoate acrylic acid monosolvate monohydrate

Sangeetha, V. — 2013-05-01

The asymmetric unit of the title salt, C3H7N6+·C6H7O4−·C3H4O2·H2O, contains a 2,4,6-triamino-1,3,5-triazin-1-ium cation, a 3-(prop-2-enoyloxy)propanoate anion and acrylic acid and water solvent molecules in a 1:1:1:1 ratio and with each species in a general position. In the crystal, the components are linked into a supramolecular layer in the bc plane via a combination of O—H⋯O, N—H⋯N and N—H⋯O hydrogen bonding. The crystal studied was a non-merohedral twin, the minor component contribution being approximately 26%.

5-{4′-[(5-Benzyl-2H-tetrazol-2-yl)methyl]biphenyl-2-yl}-1H-tetrazole monohydrate

Meti, G.Y. — 2013-05-01

In the title compound, C22H18N8·H2O, the dihedral angle between the tetrazole rings is 69.58 (1)° while the terminal phenyl ring makes dihedral angles of 26.98 (8) and 39.75 (8)° with the other benzene rings. The rings of the biphenyl unit subtend a dihedral angle of 55.23 (8)°. In the crystal, the solvent water molecule is linked to the main molecule via an N—H⋯O hydrogen bond. In addition, C—H⋯N and O—H⋯N hydrogen bonds link the components into chains along [010]. The crystal structure also features C—H⋯π and π–π interactions, with centroid–centroid distances of 3.6556 (9) and 3.826 (1) Å.

3-(4-Bromophenylsulfinyl)-5-chloro-2,7-dimethyl-1-benzofuran

Choi, H.D. — 2013-05-01

In the title compound, C16H12BrClO2S, the 4-bromophenyl ring makes a dihedral angle of 88.84 (5)° with the mean plane [r.m.s. deviation = 0.009 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by weak C—H⋯O and C—S⋯π [3.386 (2) Å] interactions, forming a chain perpendicular to the bc plane.

4′-(4-Fluorophenyl)-1′-methyldispiro[indane-2,2′-pyrrolidine-3′,2′′-indane]-1,3,1′′-trione methanol hemisolvate

Ali, M.A. — 2013-05-01

The asymmetric unit of the title compound, C29H24FNO5·0.5CH3OH, contains two independent molecules and a one methanol solvent molecule. The methanol molecule is O—H⋯O hydrogen bonded to one of the independent molecules. The pyrrolidine rings in both molecules adopt half-chair conformations, while the cyclopentane rings within the indane groups are in flattened envelope conformations, with the spiro C atoms forming the flaps. The benzene rings of the indane ring systems form a dihedral angle of 35.06 (7)° in one independent molecule and 31.16 (8)° in the other. The fluoro-substituted benzene ring forms dihedral angles of 65.35 (6) and 85.87 (7)° with the indane group benzene rings in one molecule, and 72.78 (8) and 77.27 (8)° in the other. In each molecule, a weak intramolecular C—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, weak C—H⋯O, C—H⋯N and C—H⋯F hydrogen bonds link the molecules into a three-dimensional network.

2-Methyl-2-phenyl-1-(pyrrolidin-1-yl)propan-1-one

Ren, D. — 2013-05-01

In the title compound, C14H19NO, the dihedral angle between the benzene ring and the plane of the amide group is 80.6 (1)°. In the crystal, molecules are connected via weak C—H⋯O hydrogen bonds, forming chains along the c-axis direction. The conformation of the five-memebred ring is an envelope, with one of the ring C atoms adjacent to the ring N atom as the flap atom.

Diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Wang, K. — 2013-05-01

In the title compound, C20H25NO5, the dihydropyridine ring adopts a flattened boat conformation. The methoxyphenyl ring is almost perpendicular to the mean plane of the pyridine ring [dihedral angle = 88.42 (3)°]. The two carbonyl units adopt a synperiplanar conformation with respect to the double bonds in the dihydropyridine ring. In the crystal, molecules are connected by N—H⋯O hydrogen bonds into R44(24) tetrameric rings. A region of disordered electron density, located at the center of four adjacent molecules, was treated with the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. It is probably the result of traces of the solvent of crystallization and was not taken into account during the structure refinement.

Bis[2,4-dibromo-6-(N-{4-[(E)-1-(benzyloxyimino)ethyl]phenyl}carboximidoyl)phenolato]copper(II)

Li, X.-B. — 2013-05-01

In the title complex, [Cu(C22H17Br2N2O2)2], the CuII ion is four-coordinated in a trans-CuN2O2 square-planar geometry by two phenolate O and two imino N atoms from two deprotonated N,O-bidentate ligands. In the crystal, the packing of the molecules is controlled by C—H⋯π and π–π interactions [centroid–centroid distances = 3.568 (3), 3.678 (2), 3.717 (3) and 3.799 (2) Å] and weak Br⋯Br halogen bonds [3.508 (4) Å], linking the molecules into an infinite three-dimensional supramolecular network.

[μ-3-(Methylsulfanyl)benzene-1,2-dithiolato-1:2κ4S,S′:S,S′]bis[tricarbonyliron(I)]

Yang, Y. — 2013-05-01

The title compound, [Fe2(C7H6S3)(CO)6], was prepared as a biomimic for the active site of [FeFe]-hydrogenases. The central Fe2S2 core is in a butterfly conformation and each FeI atom has a pseudo-square-pyramidal coordination by three O atoms and two S atoms. The Fe—Fe distance is 2.471 (2) Å and the dihedral angle between the two Fe—S—Fe planes is 78.96 (7)°. The least-squares plane through the –S(C7H6S)S– bridge nearly bisects the molecular structure: except for the two Fe(CO)3 units, all atoms are in this plane with an average deviation from the plane of 0.028 (3) Å. In the crystal, the molecules are linked into chains by C—H⋯π(arene) interactions.

Tris(μ4-azepane-1-carbodithioato)bis(μ3-azepane-1-carbodithioato)-μ9-bromido-tetra-μ2-bromido-octacopper(I)copper(II)

Okubo, T. — 2013-05-01

The reaction of Cu(Hm-dtc)2 (H2m-dtc is azepane-1-carbodithioic acid), CuBr2 and methyl isothiocyanate yielded the title mixed-valence nonanuclear CuI/CuII compound, [Cu9Br5(C7H12NS2)5] or [CuI8CuIIBr5(Hm-dtc)5], encapsulating a bromide anion in the center of the Cu9Br4S10 cluster cage. The cage consists of a mononuclear CuII unit [Cu(Hm-dtc)2], three μ4-bridging Hm-dtc− ligands, eight CuI ions with distorted tetrahedral or trigonal pyramidal coordination geometries and four μ2-bridging bromide anions. The incorporated central bromide anion interacts with nine Cu ions with shorter Cu—Br separations than the sum of the van der Waals radii for Cu and Br.

4-Amino-3-(3-methoxybenzyl)-1H-1,2,4-triazole-5(4H)-thione

Sarojini, B.K. — 2013-05-01

In the title molecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0 (5)° with the benzene ring. The methoxy group is approximtely coplanar with the benzene ring with a C C—O—Cmethyl torsion angle of 4.7 (3)°. In the crystal, N—H⋯S hydrogen bonds connect pairs of inversion-related molecules, which are in turn connected by N—H⋯N hydrogen bonds into chains of rings along [010]. Weak C—H⋯O hydrogen bonds connect these chains into a two-dimensional network parallel to (\overline{1}02).

5-(Adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione

Al-Tamimi, A.-M.S. — 2013-05-01

In the title compound, C19H23N3OS, the oxadiazole and benzene rings are inclined at a dihedral angle of 50.30 (11)°, with the major twist between them occurring at the ring–methylene N—C bond [N—N—C—N torsion angle = −101.2 (2)°]. In the crystal, helical supramolecular chains along [010] are sustained by N—H⋯S hydrogen bonds. These are linked into layers lying parallel to (-101) by methylene–phenyl C—H⋯π interactions.

5-(Adamantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

Al-Tamimi, A.-M.S. — 2013-05-01

In the title compound, C19H22FN3OS, the dihedral angle between the inclined oxadiazole and benzene rings is 52.7 (3)°. In the crystal, helical supramolecular chains along [100] are sustained by N—H⋯S hydrogen bonds supported by methylene–benzene C—H⋯π interactions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.33 (14).

(1R,2R,3S,4R)-Diethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

Ismiev, A.I. — 2013-05-01

The title compound, C20H26O6, is chiral and crystallizes as a racemate: the relative configuration of the stereogenic centres is 1R*,2R*,3S*,4R*. The cyclohexane ring has a chair conformation. The ethyl fragment of the ethoxycarbonyl group in the 3-position is disordered over two sets of sites in a 0.650 (6):0.350 (6) ratio. The hydroxy group acts as a bifurcated hydrogen-bond donor, forming both intra- and intermolecular hydrogen bonds with ester carbonyl O atoms. The intermolecular hydrogen bonds form inversion dimers in the crystal.

4-(2H-1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

Gajera, N.N. — 2013-05-01

In the title compound, C17H15N3O2, two independent molecules (A and B) comprise the asymmetric unit. The major conformational difference arises in the relative orientation of the pyrazole ring amine and dioxole substituents which are anti in A and syn in B. The five-membered dioxole ring in each molecule has an envelope conformation with the methylene C atom as the flap. The mean plane through the benzodioxole and benzene groups make dihedral angles of 31.67 (8) and 68.22 (9)°, respectively, with the pyrazole ring in A; the equivalent values for B are 47.18 (7) and 49.08 (9)°. In the crystal, supramolecular zigzag chains along the b-axis direction arise as a result of N—H⋯N hydrogen bonding. These are consolidated into supramolecular double chains via C—H⋯O and C—H⋯π interactions.

Ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

Bassoude, I. — 2013-05-01

The fused pyrazole and pyrimidine rings in the title compound, C16H15N3O2, are almost coplanar, being inclined to one another by 1.31 (12)°. The mean plane of this fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 1.31 (12)°. The fused-ring system and the phenyl ring are nearly coplanar, as indicated by the dihedral angle of 1.27 (10)°. In the crystal, molecules form inversion dimers via pairs of C—H⋯O hydrogen bonds. C—H⋯N interactions connect the dimers into a three-dimensional network. In addition, π–π contacts are observed, with centroid–centroid distances of 3.426 (2) Å.

7-Chloro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine

Bassoude, I. — 2013-05-01

The fused pyrazole and pyrimidine rings in the title compound, C13H10ClN3, are almost coplanar, their planes being inclined to one another by 0.8 (2)°. The mean plane of the fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 9.06 (7)°.

rac-3-(4-Chlorophenyl)-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-carbonitrile

Paramasivam, S. — 2013-05-01

The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17 (5)°. The molecular conformation features a weak C—H⋯O contact. In the crystal, C—H⋯O hydrogen bonds link the molecules, forming chains along the a-axis direction.

3-Acetyl-2-methyl-4-(pyridin-3-yl)-1,4-dihydroindeno[1,2-b]pyridin-5-one

Bisenieks, I. — 2013-05-01

In the title compound, C20H16N2O2, the condensed tricyclic fragment is near to planar, with an r.m.s. deviation of 0.0531 Å. The 1,4-dihydropyridine (1,4-DHP) ring adopts a slightly puckered boat-like conformation. The N and opposite C atoms deviate from the least-squares plane of the four other ring atoms by 0.039 (3) and 0.141 (3) Å, respectively. The C=O group located at the tricyclic fragment is fixed in an s-trans orientation, while the second C=O group adopts an s-cis orientation with respect to the double bonds of the 1,4-DHP ring. The pyridine ring has a pseudo-axial orientation with respect to the 1,4-DHP ring. The dihedral angle between the tricyclic system and the pyridine ring is 77.3 (3)°. In the crystal, the pyridine N atom accepts a hydrogen bond from the N—H group of the 1,4-DHP ring. The hydrogen bonds link the molecules into infinite C(8) chains along the b-axis direction.

3-Methyl-4-{(E)-[4-(methylsulfanyl)benzylidene]amino}-1H-1,2,4-triazole-5(4H)-thione

Sarojini, B.K. — 2013-05-01

In the title molecule, C11H12N4S2, the dihedral angle between the triazole and benzene rings is 21.31 (5)°. A weak intramolecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the crystal, pairs of N—H⋯S hydrogen bonds form inversion dimers. In addition, π–π interactions are observed between the benzene rings, with a centroid–centroid separation of 3.7599 (11) Å.

5-Bromo-2,7-dimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran

Choi, H.D. — 2013-05-01

In the title compound, C17H15BrO2S, the 4-methylbenzene ring makes a dihedral angle of 89.01 (7)° with the mean plane [r.m.s. deviation = 0.013 (2) Å] of the benzofuran fragment. In the crystal, molecules are linked into supramolecular layers that stack along [001] by weak C—H⋯O, C—H⋯π and C—S⋯π [3.364 (2) Å] interactions.

2-(2-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran

Choi, H.D. — 2013-05-01

In the title compound, C21H15FOS, the dihedral angles between the mean plane [r.m.s. deviation = 0.041 (1) Å] of the benzofuran fragment and the pendant 2-fluorophenyl and phenyl rings are 46.09 (3) and 24.34 (5)°, respectively. In the crystal, molecules are linked by weak C—H⋯π interactions, forming a three-dimensional network.

1,5-Bis[1-(4-bromophenyl)ethylidene]thiocarbonohydrazide

Gao, Z. — 2013-05-01

The asymmetric unit of the title compound, C17H16Br2N4S, contains two independent molecules in which the benzene rings form dihedral angles of 20.0 (1) and 55.3 (1)°. In the crystal, a pair of N—H⋯S hydrogen bonds link the two different independent molecules into a dimer.

1-(3-Chlorophenyl)-5-(2,4-dihydroxybenzoyl)pyridin-2(1H)-one

Ren, F. — 2013-05-01

The chlorophenyl group of the title compound, C18H12ClNO4, is disordered over two orientations with occupancies of 0.331 (8) and 0.669 (8). An intramolecular hydrogen bond is formed between a hydroxy group and the acyclic carbonyl group. In the crystal, molecules are linked into chains along [110] by O—H⋯O and C—H⋯O hydrogen bonds, forming a ladder motif.

4-Hydroxy-N-methylbenzamide

Jasinski, J.P. — 2013-05-01

Three independent molecules comprise the asymmetric unit of the title compound, C8H9NO2, in which the dihedral angles between the amide group and the benzene ring are 3.0 (2), 4.0 (3) and 3.3 (9)°. In the crystal, O—H⋯O hydrogen bonds and weak C—H⋯N interactions are observed, forming infinite chains along [101].

2-Methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (olanzapine) propan-2-ol disolvate

Bhardwaj, R.M. — 2013-05-01

In the title solvate, C17H20N4S·2C3H8O, pairs of olanzapine molecules related by a centre of inversion stack along the a axis, forming columns, which are packed parallel to each other along the b axis, forming a sheet arrangement. The columns within these sheets are hydrogen bonded to each other through the propan-2-ol solvent molecules. The diazepine ring of the olanzapine exists in a puckered conformation with the thiophene and phenyl rings making a dihedral angle of 57.66 (7)° and the piperazine ring adopts a chair conformation with the methyl group in an equatorial position.

2-({1-[2-(Methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetic acid

Mafud, A.C. — 2013-05-01

In the title compound, C10H10N4O2S2, the tetrazole and benzene rings are almost normal to one another, with a dihedral angle between their planes of 84.33 (9)°. In the crystal, molecules are linked via pairs of bifurcated O—H⋯(N,N) hydrogen bonds, forming inversion dimers with graph-set motif R44(12). The dimers are linked by significant π–π interactions involving inversion-related tetrazole rings and inversion-related benzene rings, with centroid–centroid distances of 3.7376 (14) and 3.8444 (15) Å, respectively.

(S)-α-Benzylprolinium cis-[(S)-α-benzylprolinato]dichloridopalladium(II)

Hobart Jr, D.B. — 2013-05-01

The title complex salt, (C12H16NO2)[PdCl2(C12H14NO2)], is of interest with respect to organic and organometallic catalysis. The compound crystallizes as very small orange–red irregular prisms and the asymmetric unit contains three crystallographically distinct cation–anion pairs. The coordination geometry about the palladium atoms is square-planar with the chloride ligands cis to one another. The structure displays N—H⋯Cl and O—H⋯O hydrogen bonding such that the N—H⋯Cl hydrogen bonds align the cation–anion pairs in a linear fashion along [001], with the O—H⋯O hydrogen bonds connecting these linear strands along [100] and [010].

Poly[[aqua{μ4-2-[(carboxymethyl)sulfanyl]nicotinato-κ4O:O′:O′′:O′′′}copper(II)] trihydrate]

Li, W.-Q. — 2013-05-01

In the polymeric title complex, {[Cu(C8H5NO4S)(H2O)]·3H2O}n, the CuII cation is coordinated by one water molecule and four carboxylate O atoms from four 2-[(carboxymethyl)sulfanyl]nicotinate anions in a distorted square-pyramidal geometry. The 2-[(carboxymethyl)sulfanyl]nicotinate anion bridges four CuII cations, forming a two-dimensional polymeric complex. In the crystal, O—H⋯O, O—H⋯N and O—H⋯S hydrogen bonds link the complex molecules and lattice water molecules into a three-dimensional supramolecular architecture.

3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

El-Emam, A.A. — 2013-05-01

In the title compound, C25H32F3N5S, two independent molecules comprise the asymmetric unit and are related across a pseudo-centre of inversion. The piperazine rings have chair conformations with each N-bound substituent occupying an equatorial position so that the dihedral angles between the planes of the triazole and benzene ring are 78.20 (19) and 79.10 (19)° for the two independent molecules, indicating that the molecules have an L-shape. In the crystal, a three-dimensional architecture is stabilized by C—H⋯π interactions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.27 (9).

4-Benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Al-Shehri, M.M. — 2013-05-01

In the title compound, C13H11N3S2, the triazole and thiophene rings are coplanar [dihedral angle = 6.22 (13)°]. By contrast, the phenyl ring is perpendicular to the triazole ring [dihedral angle = 85.58 (13)°], so that the molecule has an L-shape. The thiophene S atom is syn with the ring imine N atom. In the crystal, eight-membered {⋯HNCS}2 synthons form between centrosymmetrically related molecules, leading to dimeric aggregates that are connected into a supramolecular layer parallel to (101) by π–π interactions between centrosymmetrically related triazole rings [centroid–centroid distance = 3.6091 (15) Å] and C—H⋯π interactions.

N-Benzylthieno[3,2-d]pyrimidin-4-amine

Štarha, P. — 2013-05-01

The title compound, C13H11N3S, crystallizes with two independent molecules in the asymmetric unit. The two molecules are geometrically very similar and differ mainly in a spatial orientation of the benzene and thieno[3,2-d]pyrimidine ring systems [dihedral angles = 69.49 (4) and 79.05 (3)°]. The nine-membered thieno[3,2-d]pyrimidine moieties have a planar conformation (r.m.s. deviations = 0.020 and 0.012 Å). In the crystal, molecules are linked through N—H⋯N, N—H⋯C and C—H⋯π non-covalent contacts into chains along the c axis, while neighbouring chains are connected via C—H⋯N interactions.

(Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one

Selvakumar, R. — 2013-05-01

In the title compound, C18H17NO3S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related N—H⋯O and C—H⋯O hydrogen bonds, generating alternating R22(8) and R22(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via S⋯C [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C—H⋯π and π–π interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6) .

4-[2-(4-Butoxyphenyl)ethenyl]-1-methylpyridinium tosylate

Kumar, M.K. — 2013-05-01

In the title molecular salt, C18H22NO+·C7H7O3S−, the dihedral angle between the aromatic rings in the cation is 10.00 (9)°; its alkyl side chain adopts an extended conformation. In the crystal, weak C—H⋯O and π–π [centroid–centroid distance = 3.7658 (17) Å] interactions link the components, generating a three-dimensional network.

1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-2′,3′,5′,6′,7′,7a'-hexahydro-1′H-dispiro[acenaphthylene-1,3′-pyrrolizine-2′,3′′-chromane]-2,4′′(1H)-dione

Jagadeesan, G. — 2013-05-01

In the title compound, C41H31N3O3, the pyrazole and pyrrolidine rings adopt twisted conformations. The mean plane of the pyrazole ring forms dihedral angles of 9.11 (12) and 39.65 (11)° with the phenyl rings. The O atoms deviate from the mean planes of the chromene and acenaphthylene ring systems by 0.194 (15) and 0.079 (15) Å, respectively. In the crystal, molecules are linked via pairs of C—H⋯O interactions,forming inversion dimers with an R22(12) ring motif.

5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate

Xie, X.-S. — 2013-05-01

In the title molecule, C17H16N2O2S, the tetrahydropyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5 (1) and 81.32 (5)°, respectively, from the plane of thiophene ring. In the crystal, weak C—H⋯O interactions link molecules related by translation along [100] into chains.

Metacridamide B methanol-d4 monosolvate

Englich, U. — 2013-05-01

The title compound, C35H53NO5·CH3OH {systematic name: (3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione methanol-d4 monosolvate}, was extracted from conidia of the fungus Metarhizium acridum. Crystals were obtained as a methanol-d4 solvate. The tail part of the 4-methylhexan-2-yl group exhibits disorder over two positions, with an occupancy ratio of 0.682 (9):0.318 (9). The crystal structure confirms the absolute configuration of nine stereocenters determined previously for the acetylated compound metacridamide A. In the crystal, the methanol-d4 molecule is positioned close to the O atom in the carbonyl group of the peptide bond, forming an O—H⋯O hydrogen bond. It also forms an O—H⋯O hydrogen bond with an adjacent molecule. N—H⋯O and O—H⋯O hydrogen bonds are observed between neighboring molecules.

Ethyl (E)-2-cyano-3-(4-methylphenyl)acrylate: a second monoclinic polymorph

Chen, Q.-Y. — 2013-05-01

The title compound, C13H13NO2, was previously described in space group P21/c by He et al. [Acta Cryst. (1993), C49, 2000–2002]. The ethyl group is disordered over two sets of sites in a 0.615 (10):0.385 (10) ratio. The C—O—C—C torsion angles containing the ethyl group are −111.6 (10) and 177.9 (7)°, while in the previously reported polymorph, the torsion angle is −167.3 (2)°. The molecules pack to form a three-dimensional structure in the ABAB style along the c-axis direction in the title compound, but parallel to the a-axis direction in the reported polymorph.

Benzylammonium heptanoate

Wood, M.H. — 2013-05-01

The title 1:1 stoichiometric salt, C7H10N+·C7H13O2−, is formed by proton transfer between heptanoic acid and benzylamine. This combination contrasts to the recently published 2:1 acid–amine adduct of cation, anion and neutral acid molecule from the same components [Wood & Clarke (2013). Acta Cryst. E69, o346–o347]. There are N—H⋯O hydrogen bonds of moderate strength in the structure [the most important graph-set motifs are R24(8) and R44(12)], as well as weak C—H⋯O interactions.

A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hydroxyimino-N′-[1-(pyridin-2-yl)ethylidene]acetohydrazide

Plutenko, M.O. — 2013-05-01

The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimethyl)pyrazolyl]-2-hydroxyimino-N′-[1-(2-pyridyl)ethylidene] acetohydrazide, with two crystallographically independent molecules per asymmetric unit. The non-planar molecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, molecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis.

catena-Poly[silver(I)-bis[μ-4-methyl-1H-1,2,4-triazole-3(4H)-thione-κ2S:S]-silver(I)-di-μ-thiocyanato-κ2S:N;κ2N:S]

Kodcharat, K. — 2013-05-01

In the title one-dimensional coordination polymer, [Ag2(NCS)2(C3H5N3S)2]n, the AgI atom adopts a distorted tetrahedral AgNS3 geometry. Adjacent AgI atoms in the [001] chain are alternately linked by pairs of bridging 4-methyl-1H-1,2,4-triazole-3(4H)-thione (Hmptrz) ligands (via their S atoms) and double thiocyanate bridges linking through both S and N atoms (μ-1,3-SCN). An intrachain N—H⋯N hydrogen bond occurs between the NH group of the triazole ring and the N atom of the thiocyanate bridging ligand. A (101) sheet structure arises from interchain S⋯N short contacts [3.239 (3) Å] involving the thiocyanate S atom and the triazole-ring N atom and possible very weak π–π stacking [centroid–centroid separation = 4.0762 (18) Å] between the triazole rings.

2-{[2-(Pyridin-4-yl)-1H-benzimidazol-1-yl]methyl}phenol

Omer, M.A.S. — 2013-05-01

In the title compound, C19H15N3O, the benzimidazole ring system makes dihedral angles of 44.36 (7) and 75.67 (7)° with the pyridine and benzene rings, respectively. In the crystal, phenolic O—H⋯N hydrogen bonds to benzimidazole N-atom acceptors give rise to a chain extending along [011].

N-[4-Acetyl-5-(4-fluorophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide

Kavitha, H.D. — 2013-05-01

The title molecule, C12H12FN3O2S, shows a short intramolecular S⋯O contact of 2.682 (18) Å. The dihedral angle between the thiadiazole ring and the benzene ring is 86.82 (11)°. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds generate an R21(6) graph-set motif between adjacent molecules. Pairs of futher C—H⋯O hydrogen bonds form inversion dimers with R22(8) ring motifs. These combine to generate a three-dimensional network and stack the molecules along the b axis.

1-(4-Methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1H-phenanthro[9,10-d]imidazole

Mohandas, T. — 2013-05-01

In the title compound, C29H19F3N2, the tetracyclic ring system is essentially planar [maximum deviation from the best plane = 0.076 (1) Å] and makes dihedral angles of 78.10 (5) and 33.71 (4)° with the methylphenyl and fluorophenyl rings, respectively. An intramolecular C—H⋯π interaction occurs. In the crystal, pairs of C—H⋯π interactions link inversion-related molecules.

Methyl 3-(pyridin-4-ylmethylidene)dithiocarbazate

Wang, H. — 2013-05-01

There are two independent molecules in the asymmetric unit of the title molecule, C8H9N3S2, both of which exhibit an E conformation with the pyridine ring and dithiocarbazate fragment located on opposite sides of the C=N bond. The pyridine ring and dithiocarbazate group are approximately coplanar, with dihedral angles of 4.74 (1) and 8.77 (1)° between their planes in the two molecules. In the crystal, molecules are linked to each other via N—H⋯N hydrogen bonds, forming zigzag chains parallel to [10-1].

(E)-1-[2-Hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one

Niu, C. — 2013-05-01

The title compound, C19H20O6, consists of a tetrasubstituted benzene ring with one substituent being an α,β-unsaturated cinnamoyl group, which forms an extended conjugated system in the molecule. In addition, two methoxymethoxy and one hydroxy group are bonded to the central benzene ring. The dihedral angle between eh rings is 10.22 (10)°. An intramolecular hydrogen bond is observed between the hydroxy group and the carbonyl O atom. One of the methoxymethoxy substituents is conformationally disordered over two sets of sites with site-occupation factors of 0.831 (3) and 0.169 (3).

4-Methylanilinium 4-hydroxybenzenesulfonate

Jovita, J.V. — 2013-05-01

In the crystal of the title molecular salt, C7H10N+·C6H5O4S−, the benzenesulfonate units are linked through phenol–sulfonate O—H⋯O hydrogen bonds, forming chains along the c-axis direction. These chains are linked via N—H⋯O hydrogen bonds involving two of the three H atoms of the ammonium group of the 4-methylanilium cation, giving rise to two-dimensional networks parallel to the bc plane which are further connected through an additional N—H⋯O interaction in which the third ammonium H atom is involved, generating a three-dimensional network.

Isopropyl 3-phenylisoxazole-5-carboxylate

Wang, L. — 2013-05-01

In the title compound, C13H13NO3, the isoxazole ring is approximately coplanar with the phenyl ring, the dihedral angle between their planes being 7.37 (19)°. In the crystal, centrosymmetrically related molecules are linked into dimers by pairs of C—H⋯O hydrogen bonds, generating a ring of graph-set motif R22(10).

rac-7-Methyl-3-[(7-methyl-4-oxochroman-3-yl)methyl]-4H-chromen-4-one

Somasundaram, M. — 2013-05-01

In the racemic title compound, C21H18O4, the chromone ring is essentially planar [maximum deviation from the least-squares plane = 0.026 (3) Å], with a dihedral angle of 78.18 (12)° between the benzene rings of the chromanone and chromenone moieties. In the crystal, there are weak π–π stacking interactions [minimum ring centroid separation = 3.9286 (17) Å].

(3,3′-{(1E,1′E)-1,1′-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-κN)]bis(ethan-1-yl-1-ylidene)}dipyrazine 1-oxide-κN4)bis(nitrato-κO)nickel(II) monohydrate

Omer, M.A.S. — 2013-05-01

In the title complex, [Ni(NO3)2(C14H16N6O2)]·H2O, the NiII atom, lying on a twofold rotation axis, is coordinated by a tetradentate 3,3′-{(1E,1′E)-1,1′-[ethane-1,2-diylbis(azan-1-yl-1-ylidene)]bis(ethan-1-yl-1-ylidene)}dipyrazine 1-oxide ligand and two mutually trans monodentate nitrate anions in a distorted octahedral geometry. The lattice water molecule is located on a twofold rotation axis. The complex molecules are linked by the water molecules through O—H⋯O hydrogen bonds into a chain along [001]. Further C—H⋯O hydrogen bonds lead to the formation of a three-dimensional network.

(E,E,E)-1,6-Bis(4-chlorophenyl)hexa-1,3,5-triene

Li, Z. — 2013-05-01

The title molecule, C18H14Cl2, lies about an inversion centre. The hexatriene chain is planar with a maximum deviation of 0.0001 (17) Å. The torsion angle of the single bond between the chain and the benzene ring is −168.49 (17)°. In the crystal, the shortest intermolecular distance between the Cl atoms is 4.0785 (11) Å.

3-[(4-Phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

El-Emam, A.A. — 2013-05-01

In the title compound, C17H18N4OS2, the 2-thienyl ring is disordered over two co-planar, opposite orientations in a 0.684 (2): 0.316 ratio. The 1,3,4-oxadiazole ring is almost co-planar with the attached 2-thienyl ring [dihedral angles of 5.34 (19) and 4.8 (5)° for the major and minor components, respectively]. The relative disposition of the thione- and ring-S atoms is anti for the major orientation of the 2-thienyl residue. Overall, the shape of the molecule approximates the letter V. In the crystal, a three-dimensional architecture is consolidated by a combination of weak C—H⋯S and C—H⋯π contacts.

3-(Adamantan-1-yl)-4-[(E)-(2,6-difluorobenzylidene)amino]-1-[(4-ethylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

Al-Tamimi, A.-M.S. — 2013-05-01

In the title compound, C26H34F2N6S, the triazole ring is linked to a benzene ring via an imine bond [N=C = 1.255 (2) Å; conformation: E], with a dihedral angle of 25.21 (11)° between the rings. The 4-ethylpiperazinyl residue is folded away from the thione-S atom. In the crystal, helical supramolecular chains propagating along [010] and sustained by weak C—S⋯π(triazole) interactions occur [S⋯centroid distance = 3.2872 (10) Å]. Links between these chains are of the type benzene-C—H⋯N(imine) and π–π [between centrosymmetrically related benzene rings with an inter-centroid distance of 3.9241 (15) Å] and result in a three-dimensional architecture.

3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-b][1,3]benzothiazol-4-ium hydrogen sulfate

Mammadova, G.Z. — 2013-05-01

The title compound, C16H12NOSSe+·HSO4−, was obtained from a mixture of 3-(4-methoxyphenyl)[1,3]selenazolo[2,3-b][1,3]benzothiazol-4-ium chloride and potassium hydrogen sulfate. In the cation, the benzene ring is twisted by 71.62 (7)° from the tricycle mean plane. In the crystal, O—H⋯O hydrogen bonds link the anions into chains along [100]. The anions in adjacent chains are linked via weak C—H⋯O hydrogen bonds. The crystal packing exhibits short intermolecular contacts between the chalcogen unit and the O atoms: Se⋯O(anion) 2.713 (3), Se⋯O(cation) 2.987 (3) and S⋯O(anion) 2.958 (3) Å.

(1S,3′S,3a′R,6′S)-6′-(2-Chlorophenyl)-3′-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-oxo-3′,3′a,4′,6′-tetrahydro-2H,2′H-spiro[acenaphthylene-1,1′-pyrrolo[1,2-c][1,3]thiazole]-2′,2′-dicarbonitrile

Devi, S.K. — 2013-05-01

The molecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intramolecular C—H⋯O and C—H⋯Cl hydrogen bonds. The thiazole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N—C bond involving the spiro C atom. The β lactam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean planes of the thiazole and pyrrolidine rings, respectively. The thiazole ring mean plane makes dihedral angles of 23.79 (13) and 70.88 (13) ° with the pyrrolidine and cyclopentane rings, respectively, while the pyrrolidine ring makes a dihedral angle of 85.63 (13)° with the cyclopentane ring. The O atom attached to the β lactam ring deviates from its mean plane by 0.040 (2) Å, while the O atom attached to the cyclopentane ring deviates from its mean plane by 0.132 (2) Å. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, forming chains along [010], and C—H⋯π and π-π interactions [centroid-centroid distance = 3.6928 (17) Å].

Diacetatodi-tert-butyltin(IV)

Reichelt, M. — 2013-05-01

The title compound, [Sn(C4H9)2(CH3COO)2], was synthesized in order to study the influence of large organic groups on the molecular structure of diorganotin diacetates. The title compound exhibits the same structure type as other diorganotin(IV) diacetates characterized by an unsymmetrical bidentate bonding mode of the two acetate groups to tin. The influence of the t-butyl groups on this molecular structure is expressed in two significant differences: tin—carbon bond lengths are much more longer than in the other diacetates, as are the additional interactions of the acetate groups with the tin atom. Intermolecular interactions are restricted to C—H⋯O ones similar to those in the other diacetates, giving rise to a chain-like arrangement of the molecules with the tin atoms and acetate groups in the propagation plane.

catena-Poly[[(1,10-phenanthroline-κ2N,N′)copper(II)]-μ-2,2′-iminodibenzoato-κ4O,O′:O′′,O′′′]

Yuste-Vivas, C. — 2013-05-01

The structure of the title compound, [Cu(C14H9NO4)(C12H8N2)]n, consists of zigzag polymeric chains along the c axis. The asymmetric unit contains one CuII atom which is coordinated by one 2,2′-iminodibenzoate ligand and a one phenanthroline unit. Two intramolecular N—H⋯O hydrogen bonds occur. The supramolecular structure is characterized by weak C—H⋯O hydrogen bonds and π–π stacking interactions, forming a three-dimensional supramolecular network. The shortest centroid–centroid distances between neighbouring phenanthroline aromatic rings and 2,2′-iminodibenzoate rings are 3.684 (1) and 3.640 Å, respectively. The shortest intrachain Cu⋯Cu distance is 7.2885 (9) and the shortest Cu⋯Cu distance between Cu atoms in different chains is 7.1103 (6) Å.

3-(4-Methoxybenzyl)-1,5-benzothiazepin-4(5H)-one

Selvakumar, R. — 2013-05-01

In the title compound, C17H15NO2S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 65.7 (1)°. In the crystal, pairs of N—H⋯O hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. These dimers are further linked by C—H⋯π and π–π interactions [inter-centroid distance between the benzene rings of the benzothiazepine unit = 3.656 (3) Å] into a three-dimensional supramolecular network.

4-(4-Bromostyryl)-1-methylpyridinium tosylate

Kumar, M.K. — 2013-05-01

In the cation of the title compound, C14H13BrN+·C7H7O3S−, the dihedral angle between the benzene and pyridine rings is 8.34 (11)°. The Br atom is disordered over two positions with site occupancies of 0.74 (2) and 0.26 (2). The molecular structure is stabilized by a weak intramolecular C—H⋯O interactions. The crystal structure exhibits weak C—H⋯O and π–π [centroid–centroid distance = 3.7466 (17) Å] interactions, forming a three dimensional network.

1-[(E)-Anthracen-9-ylmethylidene]-2-(2,4-dinitrophenyl)hydrazine

A. e Silva, J. de — 2013-05-01

In the title Schiff base, C21H14N4O4, the dihedral angle between the two nitro groups and the central benzene ring are 83.6 (5) and 2.6 (6)°. The anthracene ring system and the benzene ring make a dihedral angle of 0.7 (2)°. Intramolecular N—H⋯O and C—H⋯N hydrogen bonds occur. In the crystal, C—H⋯O hydrogen bonds link the molecules, forming chains along the b-axis direction.

(3-Chlorophenyl)[(E)-2-(1,3-dithiolan-2-ylidene)hydrazinylidene]methyl 3-chlorobenzoate

Yin, L. — 2013-05-01

In the title compound, C17H12Cl2N2O2S2, the dithiacyclopentane ring has an envelope conformation with one of the methylene C atoms as the flap. The chlorophenyl rings make a dihedral angle of 82.63 (7)°. In the crystal, π–π interactions between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.547 (2) Å] link the molecules into inversion dimers. Weak non-classical C—H⋯X (X = O, N, Cl) interactions further consolidate the packing, forming a layer structure parallel to (110).

(E)-4-[2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium naphthalene-2-sulfonate

Balachandar, R.K. — 2013-05-01

In the title salt, C16H18NO+·C10H7O3S−, the substituents attached to the central C=C bond adopt a trans conformation and the benzene and pyridinium rings are nearly coplanar, making a dihedral angle of 6.01 (9)°. The crystal structure features weak C—H⋯O hydrogen bonds and C—H⋯π interactions .

2-[3-(2-Acetoxyphenyl)quinoxalin-2-yl]phenyl acetate

Shen, D.-F. — 2013-05-01

The title compound, C24H18N2O4, crystallizes as a syn-conformer, with dihedral angles between the quinoxaline moiety and the acetoxy-substituted benzene rings of 53.46 (3)° and 54.78 (3)°. In the crystal, the molecules form chains along [100] via C—H⋯O interactions.

Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl-κN)ethylidene]thiosemicarbazidato-κ2N′,S}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide-κS}cadmium(II)

Venkatraman, R. — 2013-05-01

In the title complex, [Cd(C12H11N4S2)I(C12H12N4S2)], the CdII ion is pentacoordinated by two thiosemicarbazone ligands (one neutral and the other anionic) and one iodide ion in a distorted square pyramidal (τ = 0.35) geometry. The central ion is coordinated by the thiazole N atom, the thioureido N and the S atom of the deprotonated thiosemicarbazone ligand. The other ligand is linked with the central ion through the C=S group. The deprotonated ligand intramolecularly hydrogen bonds to the thiazole ring N atom, while the ligand forms an intermolecular hydrogen bond to the thiolate S atom of the second ligand. The deprotonation of the tridentate ligand and its coordination to the CdII ion via the S atom strikingly affects the C—S bond lengths. The C—S bond lengths in the neutral and deprotonated ligands in the metal complex are 1.709 (3) and 1.748 (2) Å, respectively, whereas it is 1.671 (3) Å in the free ligand. In the metal complex, the Cd—S distances are 2.6449 (6) and 2.5510 (6) Å. The Cd—I bond length is 2.7860 (2) Å.

Tetraacetonitrilelithium tetraisothiocyanatoborate

Breunig, J.M. — 2013-05-01

The crystal structure of the title salt, [Li(CH3CN)4][B(NCS)4], is composed of discrete cations and anions. Both the Li and B atoms show a tetrahedral coordination by four equal ligands. The acetonitrile and isothiocyanate ligands are linear. The bond angles at the B atom are close to the ideal tetrahedral value [108.92 (18)–109.94 (16)°], but the bond angles at the Li atom show larger deviations [106.15 (17)–113.70 (17)°].

5-(Adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine

Al-Tamimi, A.-M.S. — 2013-05-01

In the title compound, C13H19N3S, the methylamine substituent is coplanar with the thiadiazole ring to which it is attached [C—N—C—S torsion angle = 175.9 (2)°] and the amine H atom is syn to the thiadiazole S atom. Supramolecular chains along [101], sustained by N—H⋯N hydrogen bonding, feature in the crystal packing.

Ethyl 3-(4-chlorobenzoyl)-1-(4-chlorobenzyl)-4-(4-chlorophenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-1-carboxylate

Chitradevi, A. — 2013-05-01

In the title compound, C30H28Cl3NO5S, the pyrrolidine ring adopts an envelope conformation (with the N atom as the flap) and the thiazine ring is in a distorted chair conformation. The molecular structure shows three intramolecular C—H⋯O interactions leading to self-associated ring S(6) and two S(7) motifs. In the crystal, the molecules are linked by C—H⋯O and C—H⋯Cl interactions. Two R22(10) and one R22(16) centrosymmetrically related ring motifs are observed in the unit cell and they are connected through C(6) and C(11) chain motifs extending along the b and c axes, respectively.

(1S,3R,8R,9S,11R)-2,2-Dibromo-10,10-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.01,3.09,11]tridecane

Ourhriss, N. — 2013-05-01

The title compound, C17H24Br2Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule contains fused six-, seven- and two three-membered rings. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a boat conformation. The absolute structure was unambiguously established from anomalous dispersion effects. The crystal packing exhibits no short intermolecular contacts.

(1R,2S,5R)-(–)-Menthyl (S)-2-(methoxycarbonyl)benzenesulfinate

Altamura, M. — 2013-05-01

In the title chiral sulfinic acid ester, C18H26O4S, the cyclohexane ring of the menthyl fragment adopts a chair conformation. The molecular shape is defined by the dihedral angle of 47.87 (8)° between the mean planes of the cyclohexane and benzene rings. In the crystal, molecules related by the screw axis are connected into chains along [010] by weak Car—H⋯O=S contacts.

Potassium morpholine-4-carbodithioate monohydrate. Corrigendum

Mafud, A.C. — 2013-05-01

The author list in the paper by Mafud [Acta Cryst. (2012), E68, m1025] is corrected.

trans-Dichloridotetrakis[(dimethylphosphoryl)methanaminium-κO]cobalt(II) tetrachloridocobaltate(II)

Reiss, G.J. — 2013-05-01

The asymmetric unit of the title structure, [CoCl2(C3H11NOP)4][CoCl4]2, consists of one half of the trans-dichloridotetrakis[(dimethylphosphoryl)methanaminium]cobalt(II) tetracation lying on an inversion center and one tetrachloridocobaltate(II) dianion on a general position. Four O-coordinated cationic (dimethylphosphoryl)methanaminium (dpmaH+) ligands occupy the equatorial coordination sites, whereas the chloride ligands occupy axial positions of the roughly octahedral coordination polyhedron of the cobalt metal center. Intramolecular hydrogen bonds between the aminium groups and the O atom of the phosphoryl groups and additional hydrogen bonds between the aminium groups and the chloride ligands are present. Furthermore, four of the six H atoms not involved in intramolecular bonding of each cobalt(II) tetracation form weak hydrogen bonds to four adjacent tetrachloridocobaltate(II) counter-anions. By these intermolecular hydrogen bonds, one-dimensional polymeric strands are formed along the b-axis direction. The hydrogen bonding is analyzed using the graph-set method and the structural similarity with dpmaHCl is discussed.

catena-Poly[[[diaquacobalt(II)]-bis{μ-2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetato}] dihydrate]

Gao, W. — 2013-05-01

In the title polymeric coordination compound, {[Co(C14H10NO4)2(H2O)2]·2H2O}n, the CoII ion resides on an inversion center and exhibits a distorted octahedral coordination geometry defined by four O atoms from two pairs of equivalent monodentate carboxylate groups from 2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetate ligands and by two O atoms from two equivalent coordinating water molecules. The zwitterionic dicarboxylate ligands serve as bridges with two monodentate carboxylate and the metal ions are linked by double bridges, forming polymeric chains running along [01-1]. The chains are further stabilized and associated into layers parallel to (011) through intra- and interchain hydrogen bonding and π–π stacking interactions [interplanar and centroid–centroid distances of 3.658 (3) Å and 3.653 (2) Å, respectively].

(E)-1-(3,5-Dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one

Ahn, S. — 2013-05-01

In the title molecule, C18H18O4, the C=C bond of the central enone group adopts a trans conformation. The relative conformation of the C=O and C=C bonds is s-cisoid. The dihedral angle between the planes of the benzene rings is 29.49 (12)°. In the crystal, weak C—H⋯O hydrogen bonds link the molecules into chains along [010].

2-(4-Methylphenyl)-6-nitro-1,3-benzoxazole

Centore, R. — 2013-05-01

The title compound, C14H10N2O3, is a π-conjugated molecule containing a benzoxazole aromatic fused heterobicycle. The benzoxazole ring system is planar within 0.01 Å. The molecule assumes an approximately flat conformation, the benzoxazole ring system forming dihedral angles of 6.52 (12) and 7.4 (3)° with the benzene ring and the nitro group, respectively. In the crystal, molecules are connected by very weak C—H⋯O hydrogen interactions, forming chains running parallel to the a or c axes. The methyl H atoms are disordered over two sets of sites of equal occupancy rotated by 60°.

1-(10-Bromoanthracen-9-yl)-1H-imidazole

Lee, H.M. — 2013-05-01

In the title molecule, C17H11BrN2, the planes of the anthracene ring system [maximum deviation from the mean plane = 0.036 (3) Å] and the imidazole ring form a dihedral angle of 85.14 (14)°. In the crystal, weak C—H⋯N and C—H⋯Br hydrogen bonds link the molecules into double chains propagating along [01-1]. In addition, π–π stacking interactions between pairs of benzene rings are observed, with centroid–centroid distances of 3.7968 (17) and 3.8496 (16) Å.

3,4-Dimethoxy-4′-methylbiphenyl

Lahtinen, M. — 2013-05-01

In the title compound, C15H16O2, the dihedral angle between the planes of the aromatic rings is 30.5 (2)°. In the crystal, molecules are linked via C—H⋯O hydrogen bonds and C—H⋯π interactions, forming a two-dimensional network lying parallel to (100).

4-(4-Fluorophenyl)-6-methylamino-5-nitro-2-phenyl-4H-pyran-3-carbonitrile

Vishnupriya, R. — 2013-05-01

In the title compound, C19H14FN3O3, the central pyran ring adopts a boat conformation with the O atom and the quaternary C atom diagonally opposite displaced by 0.068 (1) and 0.075 (1) Å, respectively, above the mean plane defined by the other four ring atoms. The co-planar atoms of the pyran ring and the fluorophenyl ring are nearly perpendicular, as evidenced by the dihedral angle of 87.11 (1)°. The amine group forms an intramolecular N—H⋯O(nitro) hydrogen bond. In the crystal, molecules are linked into parallel chains along [100] by weak N—H⋯N and C—H⋯N(nitro) hydrogen bonds, generating C(8) and C(9) graph-set motifs, respectively.

1-(2,3-Dicyanophenyl)pyridin-1-ium-4-olate monohydrate

Han, Z. — 2013-05-01

In the crystal structure of the title compound, C13H7N3O·H2O, the components are associated into chains along [010] through strong O—H⋯O hydrogen bonds with the free water molecules as bridging ligands. These chains are further cross-linked by C—H⋯O and C—H⋯N hydrogen bonds, forming a three-dimensional structure.

(2,7-Dimethoxynaphthalen-1-yl)(naphthalen-1-yl)methanone

Tsumuki, T. — 2013-05-01

The asymmetric unit of the title compound, C23H18O3, contains two independent molecules (A and B). Each molecule has essentially the same conformation (r.m.s. deviation of fitted molecules = 0.173 Å) with the aromatic rings twisted in a near perpendicular manner. The dihedral angles between the two naphthalene ring systems are 79.07 (4) and 88.19 (4)° in the two independent molecules. In the crystal, the A molecules are connected by C—H⋯O interactions, forming chains along the b-axis direction. Further C—H⋯O interactions between the H atoms of the methoxy group and the O atoms of the carbonyl units link the A and B molecules, forming a three-dimensional network.

2-Methyl-3-(10H-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile

Okuno, T. — 2013-05-01

In the title compound, C21H11N5S, the phenothiazine unit has a butterfly structure, and the central six-membered ring adopts a boat conformation. The dihedral angle between the benzene rings is 127.64 (6)°, which is smaller than those reported for similar compounds because of the steric repulsion between the phenothiazine and its tetracyano-1,3-butadiene substituent. The dicyanovinyl groups are almost orthogonal to one another, making a dihedral angle of 80.58 (6)°. In the crystal, the molecules are aligned along the b axis. Four kinds of weak C—H⋯N interactions are recognized, one of which connects the molecules into a one-dimensional array and the remaining three link these arrays.

Ethylenediammonium chloride thiocyanate

Karoui, S. — 2013-05-01

In the ethylenediammonium dication of the title salt, C2H10N22+·Cl−·SCN−, the N—C—C—N torsion angle is 72.09 (12)°. In the crystal, an extensive three-dimensional hydrogen-bonding network, formed by N—H⋯Cl and N—H⋯N hydrogen bonds, holds all the ions together.

Methyl 2-{2-[(2-methylphenoxy)methyl]phenyl}-2-oxoacetate

Kaur, M. — 2013-05-01

In the title compound, C17H16O4, the dihedral angle between the benzene rings is 4.4 (2)°. In the crystal, weak C—H⋯O hydrogen bonds connect molecules along [001].

N,N′-(Propane-1,3-diyl)bis(2-aminobenzamide)

Sreedasyam, J.S. — 2013-05-01

The title compound, C17H20N4O2, was prepared by the reaction between 1,3-diaminopropane and isatoic anhydride in water. The carbonyl O atoms are involved in intramolecular hydrogen bonding with the amine group and intermolecular hydrogen bonding with an amide H atom of an adjacent molecule. In the crystal, pairs of N—H⋯O hydrogen bonds link molecules into inversion dimers and further N—H⋯O hydrogen bonds link the dimers into ladder-like chains along the a axis.

4-(4-Fluorobenzoyl)-3-phenyl-3,4-dihydronaphthalen-1(2H)-one

Zhang, H. — 2013-05-01

In the title compound, C23H17FO2, the cyclohexenone ring has an envelope conformation, the flap atom being the C atom to which the phenyl ring is attached. The 4-fluorobenzoyl ring and the phenyl ring are inclined to one another by 28.77 (7)°, and by 52.00 (7) and 44.77 (7) °, respectively, to the aromatic ring fused to the cyclohexenone ring. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming a two-dimensional network lying parallel to (100).

1-[5-(2H-1,3-Benzodioxol-5-yl)-3-(4-methylphenyl)-2-pyrazolin-1-yl]ethanone

Loh, W.-S. — 2013-05-01

In the title compound, C19H18N2O3, the pyrazoline ring is close to being planar (r.m.s. deviation = 0.035 Å) and subtends dihedral angles of 2.11 (8) and 82.63 (8)° with the p-tolyl and benzene rings, respectively. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds link the molecules, forming a three-dimensional network. A weak C—H⋯π interaction involving the benzene ring is also observed.

3-(4-Methylphenyl)-4-[(thiosemicarbazono)methyl]-1,2,3-oxadiazol-3-ium-5-olate 1,4-dioxane hemisolvate

Abdul Rahiman, M. — 2013-05-01

The asymmetric unit of the title compound, C11H11N5O2S·0.5C4H8O2, contains one 3-(p-tolyl)sydnone 4-thiosemicarbazone molecule and a half molecule of 1,4-dioxane, which lies abount an inversion centre. The sydnone ring is almost planar, with a maximum deviation of 0.002 (1) Å, and forms a dihedral angle of 46.31 (5)° with the benzene ring. In the crystal, the two components are linked into a tape along [01-1] by N—H⋯O and N—H⋯S hydrogen bonds. The crystal structure is further stabilized by C—H⋯O and C—H⋯π interactions, forming a three-dimensional network.

5-Bromo-2-hydroxybenzaldehyde 4-ethylthiosemicarbazone

Li, Z. — 2013-05-01

In the title Schiff base compound, C10H12BrN3OS, the C—N—N—C torsion angle is 172.07 (11)°. An intramolecular hydrogen bond exists between the hydroxy H atom and the azomethine N atom. In the crystal, pairs of hydrogen bonds involving the imino H atom and the S atom give rise to supramolecular dimers.

Pseudosymmetric fac-diaquatrichlorido[(dimethylphosphoryl)methanaminium-κO]manganese(II)

Reiss, G.J. — 2013-05-01

In the title compound, [Mn(C3H11NOP)Cl3(H2O)2], the MnII metal center has a distorted octahedral geometry, coordinated by the three chloride ligands showing a facial arrangement. Two water molecules and the O-coordinated dpmaH cation [dpmaH = (dimethylphosphoryl)methanaminium] complete the coordination sphere. Each complex molecule is connected to its neighbours by O—H⋯Cl and N—H⋯Cl hydrogen bonds. Two of the chloride ligands and the two water ligands form a hydrogen-bonded polymeric sheet in the ab plane. Furthermore, these planes are connected to adjacent planes by hydrogen bonds from the aminium function of cationic dpmaH ligand. A pseudo-mirror plane perpendicular to the b axis in the chiral space group P21 is observed together with inversion twinning [ratio = 0.864 (5):0.136 (5)].

3,4-Diaminopyridinium hydrogen malonate

Thapa, S. — 2013-05-01

In the title salt, C5H8N3+·C3H3O4−, the 3,4-diaminopyridinium cation is almost planar, with an r.m.s. deviation of 0.02 Å. The conformation of the hydrogen malonate anion is stabilized by an intramolecular O—H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, N—H⋯O hydrogen bonds link cations and anions into layers parallel to the ab plane.

Na7Cr4(P2O7)4PO4

Bourguiba Fakhar, N. — 2013-05-01

The title compound, heptasodium tetrachromium(III) tetrakis(diphosphate) orthophosphate, was synthesized by solid-state reaction. Its structure is isotypic with that of Na7M4(P2O7)4PO4 (M = In, Al) compounds and is made up from a three-dimensional [(CrP2O7)4PO4]7− framework with channels running along [001]. The three Na+ cations are located in the voids of the framework. One of the cations is situated on a general position, one is equally disordered around a twofold rotation axis and one is on a fourfold rotoinversion axis. The isolated PO4 tetrahedron of the anionic framework is also situated on the -4 axis. Structural relationships between the title compound and different diphosphates containing MP2O11 units (M = Mo, V) are discussed.

3-[2-(3-Phenyl-2-oxo-1,2-dihydroquinoxalin-1-yl)ethyl]-1,3-oxazolidin-2-one

Daouda, B. — 2013-05-01

The dihydroquinoxaline ring system of the title molecule, C19H17N3O3, is approximately planar [maximum deviation = 0.050 (2) Å], the dihedral angle between the planes through the two fused rings being 4.75 (8)°. The mean plane through the fused-ring system forms a dihedral angle of 30.72 (5)° with the attached phenyl ring. The molecular conformation is enforced by C—H⋯O hydrogen bonds. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network.

4-(1H-Pyrrolo[2,3-b]pyridin-2-yl)pyridine

Huang, P.-H. — 2013-05-01

The asymmetric unit of the title compound, C12H9N3, contains two independent molecules in which the dihedral angle between the pyridine and azaindole rings are 8.23 (6) and 9.89 (2)°. In the crystal, both types of molecule are connected by pairs of N—H—N hydrogen bonds into inversion dimers.

N,N′-[2,2′-(Phenylazanediyl)bis(ethane-2,1-diyl)]dipicolinamide

Li, G.-N. — 2013-05-01

The asymmetric unit of the title compound, C22H23N5O2, contains two independent molecules with similar conformations; the terminal pyridine rings are oriented at dihedral angles of 23.99 (8) and 18.07 (8)° with respect to the central benzene ring in one molecule and 28.99 (8) and 23.22 (8)° in the other. In the crystal, N—H⋯O and weak C—H⋯O hydrogen bonds link the molecules into a three-dimensional supramolecular structure. Weak intermolecular C—H⋯π interactions are also observed in the crystal.

2-Methoxy-1-(2-methoxy-4-nitronaphthalen-1-yl)-6-nitronaphthalene

Wannalerse, B. — 2013-05-01

In the title compound, C22H16N2O6, the naphthalene ring systems form a dihedral angle of 65.2 (1)°. Two O atoms of one of the nitro groups are disordered over two sets of sites with occupancy factors of 0.586 (15) and 0.414 (15). Weak C—H⋯O intermolecular interactions are present, forming a ladder like structure along the a axis.

2-[3-(Pyridin-1-ium-2-yl)-1H-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]pyridinium sulfate methanol monosolvate

Huang, L. — 2013-05-01

The title solvated salt, C21H17N72+·SO42−·CH3OH, was obtained when we attempted to prepare the complex of ferrous sulfate and 2,6-bis[3-(pyridin-2-yl)-1H-pyrazol-1-yl]pyridine in methanol. The dihedral angles between adjacent pyridine and pyrazole rings range from 3.8 (1) to 13.4 (1)°. An intramolecular N—H⋯N hydrogen bond occurs. In the crystal, N—H⋯O and O—H⋯N hydrogen bonds between solvent methanol molecules and the cations generate zigzag chains along [110].

5,11,17,23-Tetrakis(1,1-dimethylethyl)-26,28-dihydroxycalix[4]arene-25,27-monothiacrown-3

Xie, D.-X. — 2013-05-01

The title calix[4]arene compound [systematic name: 3,9,15,34-tetra-tert-butyl-19,29-dioxa-24-thiahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodecaene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the monothiacrown-3 unit are nearly parallel [dihedral angle = 16.01 (18)°], whereas the other opposite arene rings are twisted to each other at an angle of 74.41 (17)°. Intramolecular O—H⋯O hydrogen bonds help to stabilize the molecular structure. In the crystal, a C—H⋯π interaction occurs. One of the tert-butyl groups is disordered over two sets of sites with a site-occupancy ratio of 0.70:0.30.

(4aR,9R,9aR)-7-Bromo-9-nitromethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-one

Wu, C. — 2013-05-01

The title compound, C14H14BrNO4, contains a tricyclic ring system including three contiguous stereocenters all of which exhibit an R configuration. The cyclohexanone ring adopts a chair conformation. The central oxane ring assumes a strained envelope conformation, with five of the ring atoms being nearly coplanar with the bromophenyl group and with the C atom adjacent to the O atom and fused with the cyclohexanone ring as the flap. In the crystal, molecules are linked into a three-dimensional network by C—H⋯O interactions.

(anti-Chloridothiosemicabazide-κS)bis(triphenylphosphane-κP)copper(I) 0.48-hydrate

Nimthong, R. — 2013-05-01

In the mononuclear title complex, [CuCl(CH5N3S)(C18H15P)2]·0.48H2O, the CuI ion is in a slightly distorted tetrahedral coordination geometry formed by two P atoms from two triphenylphosphane ligands, one S atom from a thiosemicarbazide ligand and one chloride anion. An intramolecular N—H⋯N hydrogen bond [graph-set motif S(5)] stabilizes the thiosemicarbazide ligand in its anti conformation, and an intramolecular N—H⋯Cl hydrogen bond between the hydrazine N—H group and the chloride anion influences the arrangement and orientation of the ligands around the metal center. A weak intramolecular C—H⋯Cl hydrogen bond is also present. In the crystal, complex molecules are connected through N—H⋯Cl hydrogen bonds originating from the amide –NH2 group, and through O—H⋯S and O—H⋯Cl hydrogen bonds involving the solvent water molecule. Both the direct N—H⋯Cl hydrogen bonds as well as the bridging hydrogen bonds mediated by the water molecule connect the complex molecules into zigzag chains that propagate along [010]. The solvent water molecule is partially occupied, with a refined occupancy of 0.479 (7).

Aquabis(4-methylbenzenesulfonato-κO)(η5-pentamethylcyclopentadienyl)rhodium(III) monohydrate

Roy, C.P. — 2013-05-01

The title half-sandwich rhodium(III) complex, [Rh(C10H15)(C7H7O3S)2(H2O)]·H2O, consists of a π-bonded pentamethylcyclopentadienyl group, two σ-bonded tosylate groups and an aqua ligand. The structure displays both inter- and intramolecular O—H⋯O hydrogen bonding. The intermolecular hydrogen bonding results in an extended helical chain along a 21 screw axis parallel to c, due to hydrogen bonding from the coordinating water ligand to the lattice water molecule and then to a sulfonate O atom of a different asymmetric unit.

(4-Ethoxybenzoyl)[8-(4-ethoxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]methanone

Sasagawa, K. — 2013-05-01

The title molecule, C30H28O6, possesses crystallographically imposed twofold symmetry, with two central C atoms in the naphthalene unit lying on the rotation axis along [001]. The 4-ethoxybenzoyl groups at the peri positions of the naphthalene ring system are disordered over two sets of sites with occupancies of 0.769 (4) and 0.231 (4). They are directed in opposite directions from the naphthalene plane (anti orientation). For the major component, the dihedral angle between the aroyl benzene ring and the naphthalene ring system is 75.62 (13)° [minor component 75.5 (4)°], and that between the aroyl benzene rings is 32.58 (15)°. In the crystal, molecules are linked via C—H⋯O and C—H⋯π interactions, forming a three-dimensional network.

2-(4-Methylphenyl)-3-oxo-4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-6-carbonitrile

Wen, L. — 2013-05-01

In the title compound, C26H22N2O, one phenyl ring, one five-membered N-heterocyclic ring and one six-membered carbocyclic ring make up the hexahydrobenzo[f]isoindole core. Another phenyl group is attached to the heterocyclic N atom as a substituent. The non-aromatic five- and six-membered rings both exhibit boat conformations. In the crystal, weak C—H⋯O and C—H⋯N interactions establish the observed three-dimensional structure. The crystal studied was refined as an inversion twin.

2,3-Dimethoxy-10-oxostrychnidinium hydrogen oxalate dihydrate

Krishnan, P. — 2013-05-01

In the cation of the title salt, C23H27N2O4+·C2HO4−·2H2O, both fused pyrrolidine rings exhibit twisted conformations, while the piperidine rings adopt screw-boat and boat conformations. In the crystal, the three components are linked via O—H⋯O and N—H⋯O interactions, forming a tape along the b axis. The tapes are further linked by weak C—H⋯O hydrogen bonds. forming a three-dimensional network.

Bis(pyridin-2-ylmethyl)ammonium nitrate

Abrahams, A.' — 2013-05-01

In the title compound, C12H14N3+·NO3−, the mononitrate of protonated bis(pyridin-2-ylmethyl)amine, the least-squares planes defined by the non-H atoms of the two aromatic moieties intersect at an angle of 7.91 (6)°. In the crystal, N—H⋯N, N—H⋯O and C—H⋯N hydrogen bonds, as well as C—H⋯O contacts, connect the entities into a three-dimensional network. The shortest centroid–centroid distance between two aromatic systems is 3.7255 (8) Å and is apparent between the two different aromatic moieties.

rac-Methyl 3-(2-methoxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-carboxylate

Paramasivam, S. — 2013-05-01

The title compound, C19H17NO5, comprising two stereogenic C atoms of the same configuration, crystallizes in a centrosymmetric space group as a racemate. The pyran ring adopts a half-chair conformation, while the isoxazole ring adopts an envelope conformation with the C atom bonded to the methoxyphenyl group as the flap. The dihedral angle between the mean plane of the pyran ring and the adjacent benzene ring is 5.86 (5)°. In the crystal, molecules are linked by a weak C—H⋯O hydrogen bond, forming a chain along the a axis.

N-{1,2-Bis(pyridin-3-yl)-2-[(E)-(pyridin-3-yl)methylideneamino]ethyl}nicotinamide

Quiroa-Montalván, C.M. — 2013-05-01

In the title compound, C24H20N6O, the pyridin-3-yl groups on the ethylene fragment are found in a trans conformation with a C(py)—C(e)—C(e)—C(py) (py = pyridine, e = ethylene) torsion angle of 179.2 (3)°. The dihedral angle between the pyridine rings is 3.5 (1)°. In the crystal, N—H⋯N and C—H⋯O=C interactions form a layer arrangement parallel to the bc plane. The compound displays disorder of the ethylene fragment over two positions with an occupancy ratio of 0.676 (7) to 0.324 (7) that extends into the amide section of the nicotinamide moiety.

Dilithium hexahydroxidostannate(IV) dihydrate, a second monoclinic modification with a layer structure

Kamaha, S. — 2013-05-01

The title compound, Li2[Sn(OH)6]·2H2O, is dimorphic. As for the previously described α-modification, the title β-modification crystallizes in the monoclinic system and contains the same primary building units, viz [Sn(OH)6]2− octahedra and [Li(μ2-OH)3(H2O)] tetrahedra. In contrast to the Sn—O bond lengths that are very similar in both modifications, the Li—O bond lengths differ significantly, in particular those involving the water molecule. In the new β-modification, the primary building units are linked into layers parallel to (010). The [Sn(OH)6]2− octahedra (-1 symmetry) form hexagonal nets and the [Li(μ2-OH)3(H2O)] tetrahedra are situated in between, with their apices in an alternating fashion up and down. O—H⋯O hydrogen bonds between OH groups and water molecules exist within the layers as well as between them.

Pentacobalt(II) divanadium(III) tetrakis(diphosphate), Co5V2(P2O7)4

Bronova, A. — 2013-05-01

Co5V2(P2O7)4 was crystallized by chemical vapour transport using HCl as transport agent. Its crystal structure is isotypic to that of FeII5FeIII2(P2O7)4 and can be regarded as a member of the thortveitite structure family with corrugated layers of metal–oxygen polyhedra extending parallel to (010). Significant occupational disorder between cobalt(II) and vanadium(III) is observed. Four of the five cation sites are occupied by both cobalt and vanadium. The fifth cation site (Co1) is occupied by cobalt only. Sites Co1, M3 and M4 are located on twofold axes. Sites Co1, M2, M3 and M4 show octahedral coordination by oxygen; M5 has a square-pyramidal environment.

(RC,SFe)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-{1-[2-(diphenylphosphanyl)ferrocenyl]ethyl}thiourea (unknown solvate)

Ma, P.-F. — 2013-05-01

In the molecule of the the title compound, [Fe(C5H5)(C28H22F6N2PS)], the absolute configuration is RC,SFe. The dihedral angle between the trifluoromethyl-substituted phenyl ring and the thiourea plane is 41.8 (9)°. The iron atom is bound to the cyclopentadienyl rings in the typical η5-manner in a close to eclipsed conformation. The crystal structure features N—H⋯S hydrogen bonds, with the S atom as an acceptor for both N—H groups, forming a layered arrangement parallel to (1-10). The two –CF3 groups are each disordered over two positions with refined occupancy rates for the major components of 0.66 (7) and 0.55 (5). The crystal was grown from mixed solvents (n-hexane and ethyl acetate). These solvents are disordered in the crystal and the resulting electron density was found to be uninterpretable. The solvent contribution to the structure factors was taken into account by back-Fourier transformation of all density found in the disordered solvent area using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. The formula mass and density do not take account of the solvent.

2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate

Garudachari, B. — 2013-05-01

In the title compound, C19H13BrO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.20 (5)°. In the crystal, C—H⋯O contacts connect the molecules into undulating sheets parallel (100).

2-(2,4-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide

Nayak, P.S. — 2013-05-01

In the title compound, C11H8Cl2N2OS, the mean plane of the dichlorophenyl ring is twisted by 72.4 (1)° from that of the thiazole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds with an R22(8) graph-set motif and weak C—H⋯O interactions, forming inversion dimers which stack along the c-axis direction.

An orthorhombic polymorph of 3,4-diaminobenzonitrile

Geiger, D.K. — 2013-05-01

The title compound, C7H7N3, is an orthorhombic polymorph that crystallizes in the space group Pca21. The previously reported monoclinic form [Geiger & Parsons (2013) Acta Cryst. E69, o452] crystallizes in the space group P21/c (Z = 4). In the crystal, two independent HN—H⋯N C hydrogen bonds link the molecules into chains along the a-glide plane. Two further independent HN—H⋯NH2 hydrogen bonds join the chains, forming a three-dimensional network.

l-Leucylglycylglycine

Ootaki, M. — 2013-05-01

In the title compound, C10H19N3O4, the N- and C-termini are protonated and ionized, respectively, and the molecule forms a zwitterion. The main chain is in a folded form. In the crystal, the N-terminal –NH3+ group hydrogen bonds to three C-terminal –COO groups and one carbonyl O atom, forming a three-dimensional network. In addition, an N—H⋯O hydrogen bond between the amide groups of the middle glycine residue and a C—H⋯O interaction continue along the a-axis direction. The side chains of the leucyl residues form a hydrophobic region along the a axis.

N,N-Diphenyl-4-(1H-pyrrolo[1,2-f][1,10]phenanthrolin-2-yl)aniline ethanol monosolvate

Luo, J.-S. — 2013-05-01

The title compound, C32H21N4·C2H5OH, crystallized as an ethanol monosolvate. In the molecule of this phenanthroline derivative, the pyridine rings are almost coplanar, making a dihedral angle of 1.54 (13)°. The triphenylamine group, introduced as an electron donor, shows a propeller-type structure, and the dihedral angles between the benzene rings are 68.71 11), 63.92 (16) and 70.81 (15)°. In the crystal, the phenanthroline molecules are linked via the solvent molecule by N—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, leading to the formation of zigzag chains propagating along [010]. These chains are linked via C—H⋯N hydrogen bonds, forming undulating two-dimensional networks extending in the a- and b-axis directions.

1,3,5-Tris(bromomethyl)-2,4,6-trimethoxybenzene

Koch, N. — 2013-05-01

There are three independent molecules in the asymmetric unit of the title compound, C12H15Br3O3, two of which have approximate trigonal symmetry, the third being conformationally different as it adopts near mirror symmetry. The crystal structure features C—H⋯Br interactions, a weak C—H⋯O hydrogen bond, π–π interactions [minimum ring centroid separation = 3.4927 (18) Å] and a short Br⋯Br contact [3.5894 (5) Å], resulting in a three-dimensional supramolecular network.

2,2′,2′′-[(2,4,6-Trimethoxybenzene-1,3,5-triyl)tris(methylene)]tris(isoindole-1,3-dione)

Rosien, J.-R. — 2013-05-01

The title molecule, C36H27N3O9, adopts an almost symmetric conformation in which the mean planes of the phthalimido units are inclined at dihedral angles of 81.1 (1), 85.3 (1) and 86.3 (1)° with respect to the plane of the central aromatic ring. The O atoms are involved in intra- and intermolecular C—H⋯O hydrogen bonding. The crystal structure also features π–π arene interactions [minimum ring centroid separation = 3.683 (2) Å]. The present mode of non-covalent interactions leads to a three-dimensional supramolecular architecture.

Dichlorido{2,6-diisopropyl-N-[(S)-pyrrolidin-2-ylmethyl]aniline-κ2N,N′}palladium(II)

Nayab, S. — 2013-05-01

In the title compound, [PdCl2(C17H28N2)], the PdII atom displays a square-planar coordination involving two N atoms of a 2,6-diisopropyl-N-[(S)-pyrrolidin-2-ylmethyl]aniline ligand and two chloride ligands, with a deviation of 0.090 (1) Å for the PdII atom from the best plane. The absolute configuration of the chiral C atom of the pyrrolidine ring is S, which induces R configurations at the two N atoms of the aniline ligand. Optical isomerism arising from the chelate five-membered ring is configured as δ. The Pd—N bond lengths are 2.040 (3) and 2.072 (2) Å, and the Pd—Cl bond lengths are 2.3055 (8) and 2.3160 (8) Å. In the crystal, pairs of N—H⋯Cl hydrogen bonds link molecules into discrete dimers.

Dichloridobis{2-[(1H-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole-κN3}zinc(II)

Zhang, W.-P. — 2013-05-01

In the title complex, [ZnCl2(C10H9N5)2], the ZnII ion is coordinated by two N atoms from two 2-[(1H-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole (tmb) ligands and by two chloride ligands in a slightly distorted tetrahedral geometry. In the tmb ligands, the benzimidazole rings systems are essentially planar, with maximum deviations from the mean plane of 0.021 (3) and 0.030 (3) Å, and form dihedral angles of 73.2 (2) and 83.5 (2)° with the triazole rings. In the crystal, N—H⋯N hydrogen bonds link complex molecules into chains along [010]. In addition, weak C—H⋯Cl and C—H⋯N hydrogen bonds complete a three-dimensional network. Two weak intramolecular C—H⋯Cl hydrogen bonds are also observed.

[2,7-Diethoxy-8-(4-fluorobenzoyl)naphthalen-1-yl](4-fluorophenyl)methanone

Mouri, S. — 2013-05-01

In the molecule of the title compound, C28H22F2O4, the benzoyl groups are aligned almost antiparallel and the fluorobenzene rings form a dihedral angle of 14.12 (7)°. The dihedral angles between the 2,7-diethoxynaphthalene ring system and the benzene rings are 70.00 (4) and 67.28 (4)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯F hydrogen bonds, forming layers parallel to the ab plane. The layers are further connected by π–π interactions [centroid–centroid distances of 3.6115 (10) Å] into a three-dimensional structure.

Ethyl 2-oxo-3-(3-phthalimidopropyl)-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate

Belaziz, D. — 2013-05-01

In the title compound, C21H19N3O5, the phthalimide and benzamidazole ring systems are linked by a propyl chain. The benzamidazole unit also carries an ethoxycarbonyl substituent. The phthalimido and benzimidazole ring systems are essentially planar, the maximum deviations from their mean planes being 0.008 (2) and 0.020 (2) Å, respectively. The two ring systems are almost orthogonal to one another, making a dihedral angle of 82.37 (8)°. In the crystal, C—H⋯O hydrogen bonds and C—H⋯π contacts stack the molecules along the b axis.

rac-5-(1-Methylethyl)-2-sulfanylideneimidazolidin-4-one

Castro, R. de P. — 2013-05-01

In the title compound, C6H10N2OS, the 2-sulfanylideneimidazolidin-4-one fragment is essentially planar (r.m.s. deviation = 0.0033 Å). In the crystal, one amino group is involved in N—H⋯O hydrogen bonding, which links pairs of molecules into inversion dimers, while the other amino group generates weak N—H⋯S hydrogen bonds, which link these dimers into chains in [10-1]. The chains are further aggregated into layers parallel to the ac plane through weak C—H⋯O interactions.

1-(2H-1,3-Benzodioxol-5-yl)ethanone thiosemicarbazone

Oliveira, A.B. de — 2013-05-01

In the title compound, C10H11N3O2S, the 1,3-benzodioxole and hydrazinecarbothioamide fragments are nearly planar [(mean deviations from planarity for non-H atoms of 0.0325 (12) Å and 0.0707 (10) Å, respectively] and subtend a dihedral angle of 29.06 (5)°. In the crystal, molecules are linked by pairs of almost linear N—H⋯S hydrogen bonds, forming inversion dimers. These dimers are additionally connected by weaker and strongly bent N—H⋯S interactions into chains along [101]. There is one additional weak N—H⋯O contact which, if considered as an interaction, leads to the formation of a three-dimensional network.

2-(3,4-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide

Nayak, P.S. — 2013-05-01

In the title compound, C11H8Cl2N2OS, the mean plane of the dichlorophenyl ring is twisted by 61.8 (1)° from that of the thiazole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds with an R22(8) graph-set motif, forming inversion dimers which stack along the a-axis direction.

1,3-Diiodoazulene-2-carbonitrile

Förster, S. — 2013-05-01

In the title compound, C11H5I2N, the two iodine-atom substitutents with their large atomic sizes lead to short intramolecular I⋯H distances (3.01 Å). In the crystal, the trisubstituted azulene system forms π-stacks [centroid–centroid distance = 3.6343 (11) Å] along the a-axis direction, showing the characteristic azulene interaction mode between the electron-rich five-membered ring and the electron-deficient seven-membered ring. I⋯I [3.9129 (2) Å] non-covalent contacts are observed along with weak C—H⋯N and C—H⋯π. bonds.

4-[5-(4-Fluorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazole

Abdel-Wahab, B.F. — 2013-04-01

In the title compound, C28H23FN6S, the pyrazole ring adopts an envelope conformation, with the methine C atom being the flap atom. With respect to this ring, the 2-thienyl, triazole and fluorobenzene rings are approximately coplanar, coplanar and perpendicular, respectively [dihedral angles = 8.56 (17), 6.03 (19) and 73.1 (2)°, respectively] so that to a first approximation the molecule has a T-shape. In the crystal, molecules are consolidated into a three-dimensional architecture by C—H⋯F (involving a bifurcated F atom), C—H⋯S and C—H⋯π interactions.

5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

Abdel-Wahab, B.F. — 2013-04-01

In the title compound, C26H23FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The thiourea group is close to being coplanar with the pyrazole N atoms [N—N—C—S torsion angle = 176.78 (15)°], which allows for an intramolecular N—H⋯N hydrogen bond; the connected triazole ring is nearly coplanar with this ring [N—C—C—N = −172.65 (19)°]. There is a significant twist between the pyrazole ring and attached fluorobenzene ring [N—C—C—C = −18.8 (3)°] and a greater twist between triazole and attached tolyl ring [dihedral angle = 58.25 (14)°]. In the crystal, supramolecular chains aligned along [40,10] are consolidated by π–π interactions between the triazole and phenyl rings [centroid–centroid distance = 3.7053 (13) Å].

4-(Decyloxy)phenyl 2-oxo-7-trifluoromethyl-2H-chromene-3-carboxylate

Palakshamurthy, B.S. — 2013-04-01

The title compound, C27H29F3O5, is a liquid crystal (LC) and exhibits enantiotropic SmA phase transitions. In the crystal, the dihedral angle between the 2H-chromene ring system and the benzene ring is 62.97 (2)°. The three F atoms of the –CF3 group are disordered over two sets of sites with occupancy factors 0.71 (4):0.29 (4). In the crystal, pairs of C—H⋯O hydrogen bonds form inversion dimers and generate R22(10) rings. The structure also features C—H⋯F and C—H⋯π interactions along [100] and [010], respectively.

2-Chloro-5-fluoro-6-methyl-N-o-tolylpyrimidin-4-amine

Jiang, Y. — 2013-05-01

In the title compound, C12H11ClFN3, the benzene ring forms a dihedral angle of 72.43 (5)° with the pyrimidine ring. In the crystal, N—H⋯N hydrogen bonds link the molecules into a chain running along the c axis.

N-[(E)-4-Bromobenzylidene]-3,4-dimethylaniline

Sun, L.-X. — 2013-05-01

In the title compound, C15H14BrN, the dihedral angle between the benzene rings is 6.4 (2)° and the molecule has an E conformation about the C=N bond. In the crystal, molecules are linked by C—H⋯π interactions, forming two-dimensional networks lying parallel to (001).

(2E)-3-(4-Fluorophenyl)-1-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]prop-2-en-1-oneAdditional correspondence author, e-mail: bakrfatehy@yahoo.com.

Abdel-Wahab, B.F. — 2013-05-01

With respect to the triazole ring in the title compound, C19H16FN3O, the p-tolyl ring is inclined [dihedral angle = 51.79 (11)°], whereas the chalcone residue is almost coplanar [O—C—C—N and C—C—C—C torsion angles = −178.71 (19) and 178.42 (18)°, respectively]. The conformation about the C=C bond [1.328 (3) Å] is E, and the triazole methyl group and the carbonyl O atom are syn. In the crystal, centrosymmetrically related molecules are connected by π–π interactions between the triazole and p-tolyl rings [centroid–centroid distance = 3.6599 (12) Å] and these are linked into a three-dimensional architecture by C—H⋯N and C—H⋯π interactions.

(2E)-1-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-oneAdditional correspondence author, e-mail: bakrfatehy@yahoo.com.

Abdel-Wahab, B.F. — 2013-05-01

Two independent molecules comprise the asymmetric unit of the title compound, C24H26N4O. The major difference between them is found in the relative orientation of the triazole-bound p-tolyl group which have the opposite sense of twist [N—N—C—C torsion angles = 55.8 (3) and −49.8 (3)°]. The chalcone residue is almost coplanar with the triazole ring [N—C—C—O and C—C—C—C torsion angles = −178.9 (2) and −178.5 (2)°, respectively; cf. 177.9 (3) and 168.5 (3)°, respectively, in the second molecule]. The conformation about each C=C double bond is E and in each case the triazole methyl group is syn to the carbonyl O atom. In the crystal, molecules aggregate into layers parallel to (-113). The first independent molecule self-associates into a layer via C—H⋯O and C—H⋯π interactions. By contrast, layers comprising the second independent molecule do not feature specific interactions between molecules. The global crystal packing comprises alternating layers.

5,5′-Dichloro-2,2′-dimethoxybiphenyl

Lehmler, H.-J. — 2013-05-01

In the title molecule, C14H12Cl2O2, the dihedral angle between the least-square planes of the benzene rings is 62.17 (6)°. Both methoxy groups are slightly out of the plane of the benzene rings to which they are attached, making dihedral angles of 4.22 (18) and 18.82 (16)°.

(R)-2-Cyano-N-(1-phenylethyl)acetamide

Kumar, M. — 2013-05-01

In the title compound, C11H12N2O, the dihedral angle between the acetamide group and the benzene ring is 68.7 (1)°. In the crystal, N—H⋯O and weak C—H⋯O hydrogen bonds link the molecules into chains along the a-axis direction.

Ethyl 2-(quinolin-8-yloxy)acetate monohydrate

Kumar, M. — 2013-04-01

In the title compound, C13H13NO3·H2O, the dihedral angle between the ethyl ester group [C—C—O—C(=O); maximum deviation = 0.003 (2) Å] and the quinoline ring system is 7.94 (12)°. The water solvent molecule is linked to the title molecule via O—H⋯O and O—H⋯N hydrogen bonds. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, forming chains propagating along [100].

9-(2-Chlorobenzylidene)anthracen-10(9H)-one

Almansour, A.I. — 2013-05-01

In the title compound, C21H13ClO, the central anthracene system is distorted towards a boat conformation and the outer rings are not coplanar with the central ring [dihedral angles = 7.79 (1) and 11.90 (1)°]. The crystal structure features inversion dimers with graph-set motif R22(18) formed by C—H⋯O interactions.

N-[(E)-4-Bromobenzylidene]-2,3-dimethylaniline

Sun, L.-X. — 2013-05-01

The title compound, C15H14BrN, has an E conformation about the C=N bond and the dihedral angle between the benzene rings is 50.7 (2)°. In the crystal, molecules are linked via C—H⋯π interactions, forming columns propagating along [010].

(Butane-1,4-diyl)(trimethylphosphane-κP)[tris(3,5-dimethylpyrazol-1-yl-κN2)hydroborato]iridium(III)

Gómez, M. — 2013-05-01

In the mononuclear title iridium(III) complex, [Ir(C4H8)(C15H22BN6)(C3H9P)], which is based on the [tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium moiety, Ir[TpMe2], the IrIII atom is coordinated by a chelating butane-1,4-diyl fragment and a trimethylphosphane ligand in a modestly distorted octahedral coordination environment formed by three facial N, two C and one P atom. The iridium–butane-1,4-diyl ring has an envelope conformation. This ring is disordered because alternately the second or the third C atom of the butane-1,4-diyl fragment function as an envelope flap atom (the occupancy ratio is 1:1). In the crystal, molecules are organized into densely packed columns extending along [101]. Coherence between the molecules is essentially based on van der Waals interactions.

(Butane-1,2,3,4-tetraol-κ3O1,O2,O3)(ethanol-κO)tris(nitrato-κ2O,O′)erbium(III)

Hua, X.-H. — 2013-05-01

In the title ErIII–erythritol complex, [Er(NO3)3(C2H5OH)(C4H10O4)], the ErIII cation is chelated by one erythritol molecule, three nitrate anions and an ethanol molecule, completing an irregular ErO10 coordination geometry. The Er—O bond lengths are in the range 2.348 (3)–2.583 (3) Å. In the crystal, extensive O—H⋯O hydrogen bonding links the molecules into a three-dimensional supramolecular structure.

2-[(5′-Chloro-1,1′:3′,1′′-terphenyl-4′-yl)imino]acenaphthylen-1(2H)-one

Du, Z. — 2013-05-01

The title compound, C30H18ClNO, is a product of the condensation reaction of acenaphthylene-1,2-dione and 5′-chloro-1,1′:3′,1′′-terphenyl-4′-amine. The acenaphthylene fragment and two terminal phenyl rings are rotated relative to the central benzene ring by 72.2 (3), 43.2 (3) and 41.2 (3)°, respectively. This molecular conformation is supported by weak C—H⋯π interactions. In the crystal, molecules form centrosymmetric dimers by the stacking interactions between two neighboring acenaphthylene fragments, with an interplanar distance of 3.365 (3) Å. The dimers are bound to each other by weak C—H⋯N and C—H⋯π interactions, forming a three-dimensional framework.

10-(3,5-Dinitrophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide

Cui, A.-J. — 2013-05-01

In an effort to discover new potential boron-dipyrromethene (BODIPY) dyes, the title compound, C19H17BF2N4O4, was prepared from 2,4-dimethylpyrrole, 3,5-dinitrobenzaldehyde and boron trifluoride in a one-pot reaction. The BODIPY fragment is nearly planar, with a maximum deviation from the least-squares plane of 0.251 (2) Å, and the benzene ring is inclined at a dihedral angle of 86.8 (6)° to the BODIPY mean plane. In the crystal, pairs of C—H⋯F hydrogen bonds connect neighbouring molecules into inversion dimers, which are linked by further strong C—H⋯F interactions, forming a supramolecular layered array parallel to the bc plane.

Ba2Sb4GeS10

Geng, L. — 2013-05-01

The title quaternary compound, dibarium tetraantimony germanium decasulfide, Ba2Sb4GeS10, crystallizes in a novel three-dimensional ∞3[Sb4GeS10]4− network structure, which is composed of triangular pyramidal SbS3 (site symmetry m..), distorted SbS5 (m..) polyhedra and regular GeS4 (-4..) tetrahedra. The SbS3 and SbS5 units are connected with each other through corner- and edge-sharing, forming a Sb4S10 layer in the ab plane. The GeS4 tetrahedra further bridge two neighbouring Sb4S10 layers, forming a three-dimensional ∞3[Sb4GeS10]4− network. The Ba2+ cation (..2) is located between two Sb4S10 layers and is coordinated by ten S atoms with Ba—S bond lengths in the range 3.2505 (9)–3.4121 (2) Å.

9-(2-Hydroxy-6-oxocyclohex-1-en-1-yl)-2,3,4,9-tetrahydro-1H-xanthen-1-one

Mohamed, S.K. — 2013-04-01

In the xanthene ring system in the title compound, C19H18O4, the 4H-pyran ring has a maximum deviation of 0.110 (2) Å from planarity and the cyclohexene ring exhibits a puckered conformation [puckering parameters QT = 0.452 (3) Å, θ = 57.0 (4) and ϕ = 131.7 (4)°]. The cyclohexene ring attached to the xanthene system adopts an envelope conformation, with the middle of the three methylene C atoms as the flap atom. In the crystal, O—H⋯O and C—H⋯O hydrogen bonds form infinite chains of R12(6) ring motifs along [100] with the xanthene groups arranged in an alternating zigzag manner.

3,4′,5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate

Lehmler, H.-J. — 2013-04-01

Crystals of the title compound, C14H8Cl6O4S, are twinned by inversion, with unequal components [0.85 (3):0.15 (3)]. The asymmetric unit contains two independent molecules that are related by a pseudo-inversion center. The Car—O [1.393 (9) and 1.397 (9) Å] and ester S—O bond lengths [1.600 (5) and 1.590 (5) Å] of both molecules are comparable to the structurally related 2,3,5,5-trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate. The dihedral angles between the benzene rings in the two molecules are 37.8 (2) and 35.0 (2)°.

2,4-Dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]benzaldehyde

Ge, X.-L. — 2013-05-01

There are two conformationally similar molecules in the asymmetric unit of he title compound, C18H18O4, in which the dihedral angles between the benzene rings are 23.54 (12) and 31.11 (12)°. In the crystal, C—H⋯π interactions (minimum H⋯ring centroid distance = 2.66 Å) link the molecules into a layered structure extending down a.

Rietveld refinement of AgCa10(PO4)7 from X-ray powder data

Strutynska, N.Y. — 2013-05-01

Polycrystalline silver(I) decacalcium heptakis(orthophosphate), AgCa10(PO4)7, was obtained by solid-state reaction. It is isotopic with members of the series MCa10(PO4)7 (M = Li, Na, K and Cs), and is closely related to the structure of β-Ca3(PO4)2. The crystal structure of the title compound is built up from a framework of [CaO9] and two [CaO8] polyhedra, one [CaO6] octahedron (site symmetry 3.) and three PO4 tetrahedra (one with site symmetry 3.). The Ag+ cation is likewise located on a threefold rotation axis and resides in the cavities of the rigid [Ca10(PO4)7]− framework. It is surrounded by three O atoms in an almost regular triangular environment.

Bis[2-(hydroxyimino)cyclohexan-1-one oximato-κ2N,N′]copper(II)

Melnic, E. — 2013-05-01

In the title compound, [Cu(C6H9N2O2)2], the CuII atom is located on an inversion center and has a square-planar environment. Two 2-(hydroxyimino)cyclohexan-1-one oximate monoanions chelate to the CuII atom and the Cu—N distances are 1.920 (3) and 1.930 (3) Å. There are two short intramolecular O—H⋯O hydrogen bonds between the ligands. The complex molecules stack into columns extended along the c axis, with a Cu⋯Cu distance between adjacent molecules of 3.3060 (3) Å.

Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate

Mangaiyarkarasi, G. — 2013-04-01

The asymmetric unit of the title salt C3H10N+·C10H5N4O7−·0.125H2O [trivial name: trimethylammonium 5-(2,4-dinitrophenyl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water molecule. In one of the cations, the C atoms are disordered over two sets of sites with refined occupancies of 0.538 (8) and 0.462 (8). In the anions, the dihedral angles between the pyrimidine and benzene rings are 42.77 (6) and 46.55 (7)°. In the crystal, N—H⋯O hydrogen bonds connect anions and cations into chains along [010]. Within these chains, R22(8) ring motifs are formed by inversion-related barbiturate anions. The H atoms of the partial occupancy water molecule were not located nor included in the refinement.

3,9-Dimethyl-2,3-dihydrospiro[carbazole-1,2′-[1,3]dithiolan]-4(9H)-one

Gülle, S. — 2013-04-01

The title compound, C16H17NOS2, consists of a carbazole skeleton with methyl and dithiolane groups as substituents. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.02 (11)°. The cyclohexenone ring has a twisted conformation, while the dithiolane ring adopts an envelope conformation with one of the CH2 C atoms at the flap. In the crystal, weak C—H⋯O hydrogen bonds link the molecules into supramolecular chains nearly parallel to the c axis. These hydrogen bonds together with weak C—H⋯π interactions link the molecules into a three-dimensional supramolecular network.

(3R,4S)-1-(4-Methoxyphenyl)-2-oxo-4-(3-vinylphenyl)azetidin-3-yl acetate

Hao, X.-D. — 2013-04-01

In the title compound, C20H19NO4, the absolute configuration (3R,4S) for the two chiral centres of the molecule has been determined.

A new polymorph of 1,3-bis(pentafluorophenyl)urea

Okuno, T. — 2013-04-01

The title compound, C13H2F10N2O, has been previously described in the space group Pbca with Z = 8 [Jai-nhuknan et al. (1997). Acta Cryst. C53, 455–457]. The current P212121 polymorph was obtained from a tetrahydrofuran solution. The pentafluorophenyl rings make dihedral angles of 50.35 (6) and 54.94 (6)° with the urea fragment, in close accord with those reported for the first polymorph. In the crystal, both of the N—H groups donate H atoms to the same carbonyl O atom, forming a one-dimensional molecular array along the a axis. There are close contacts between perfluorophenyl C atoms within the array [3.228 (3) Å] and halogen bonds are also observed between the arrays [F⋯F = 2.709 (2) and 2.7323 (18) Å].

1-Dichloroacetyl-t-3,t-5-dimethyl-r-2,c-6-diphenylpiperidin-4-one

Sugumar, P. — 2013-04-01

In the title compound, C21H21Cl2NO2, the piperidine ring adopts a distorted boat conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring subtend angles of 87.9 (7) and 70.8 (9)°, respectively, with the best plane through the piperidine ring. In the crystal, molecules are connected by C—H⋯O and C—H⋯Cl interactions into layers in the ab plane.

2-Amino-6-methylpyridinium 4-hydroxybenzoate

Kannan, V. — 2013-04-01

In the title molecular salt, C6H9N2+·C7H5O3−, the dihedral angle between the benzene ring and the CO2 group in the anion is 6.1 (2)°. In the crystal, the cation and anion are linked by N—H⋯O and C—H⋯O hydrogen bonds, and the anions are connected by O—H⋯O hydrogen bonds, forming a three-dimensional network.

1,4-Bis(3-chloropyrazin-2-yloxy)benzene

Srinivasan, T. — 2013-04-01

In the title compound, C14H8Cl2N4O2, the pyrazine rings are orthogonal to the benzene ring, making dihedral angles of 88.42 (8) and 89.22 (8)°. The Cl atoms attached to the pyrazine rings deviate by −0.0597 (5) and 0.0009 (5) Å from the ring plane. The crystal structure features C—H⋯N hydrogen bonds.

N-tert-Butyl-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-amine

Fatima, Z. — 2013-04-01

In the title compound, C18H23N5, the imidazole ring makes a dihedral angles of 3.96 (8) and 19.02 (8)°, respectively, with the pyrazine and benzene rings while the dihedral angle between the pyrazine and benzene rings is 16.96 (7)°. In the crystal, molecules are linked via N—H⋯N hydrogen bonds, forming chains along [010]. These chains are linked by C—H⋯N hydrogen bonds, forming two-dimensional networks lying parallel to (001).

5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazocine-6,12-dione acetic acid hemisolvate

Abbassi, N. — 2013-04-01

The molecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the molecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent molecule by non-classical O—H⋯O and C—H⋯O hydrogen bonds. Two half-occupied acetic acid solvent molecules are disordered at the same site and linked by a center of symmetry.

(E)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide

Li, M. — 2013-05-01

In the title compound, C25H18BClF2N2OS, the characteristic B—N and B—O bond lengths are 1.571 (3) and 1.458 (3) Å, respectively. The phenyl rings form dihedral angles of 83.1 (1) and 64.6 (1)° with the chlorophenyl ring. In the crystal, weak C—H⋯N, C—H⋯F, C—H⋯π and π–π interactions [centroid–centroid distances 3.877 (6) Å between the chlorophenyl rings of neighbouring molecules] held molecules together, forming ladders along the b axis.

Ammonium diphosphitoindate(III)

Hamchaoui, F. — 2013-04-01

The crystal structure of the title compound, NH4[In(HPO3)2], is built up from InIII cations (site symmetry 3m.) adopting an octahedral environment and two different phosphite anions (each with site symmetry 3m.) exhibiting a triangular–pyramidal geometry. Each InO6 octahedron shares its six apices with hydrogen phosphite groups. Reciprocally, each HPO3 group shares all its O atoms with three different metal cations, leading to [In(HPO3)2]− layers which propagate in the ab plane. The ammonium cation likewise has site symmetry 3m.. In the structure, the cations are located between the [In(HPO3)2]− layers of the host framework. The sheets are held together by hydrogen bonds formed between the NH4+ cations and the O atoms of the framework.

Poly[diaqua[μ6-4,4′-(1,4-phenylene)bis(2,6-dimethylpyridine-3,5-dicarboxylato)]dilead(II)]

Zhu, Y. — 2013-04-01

The asymmetric unit of the title Pb-based coordination polymer, [Pb2(C24H16N2O8)(H2O)2]n, consists of one PbII cation, half of a 4,4′-(1,4-phenylene)bis(2,6-dimethylpyridine-3,5-dicarboxylate (L4−) ligand and one coordinating water molecule. The centers of the benzene ring of the ligand and the four-membered Pb/O/Pb/O ring are located on centers of inversion. The PbII ion is coordinated in form of a distorted polyhedron by seven O atoms from four separate L4− ligands and by one water O atom. The PbO7 polyhedra share O atoms, forming infinite zigzag [PbO4(H2O)]n chains along [100] that are bridged by L4− ligands, forming a two-dimensional coordination network parallel to (001). O—H⋯O hydrogen bonds involving the water molecule are observed.

[5,11,17,23-Tetra-tert-butyl-25,27-(3,6-dioxaoctan-1,8-dioxy)-26,28-bis(pyridin-2-ylmethoxy)calix[4]arene]sodium iodide–1,2,4,5-tetrafluoro-3,6-diiodobenzene–methanol (2/3/4)

Cavallo, G. — 2013-05-01

The title compound, [Na(C62H76N2O6)]I·1.5C6F4I2·2CH3OH, is composed of five components: a calix[4]arene derivative (hereinafter C4), a sodium cation, an iodide anion, a 1,2,4,5-tetrafluoro-3,6-diiodobenzene (tFdIB) molecule and a methanol molecule in a 1:1:1:1.5:2 ratio. The complex shows several interesting features: (i) the polyoxygenated loop of C4 effectively chelates a sodium cation in the form of a distorted octahedron and separates it from the iodide counter-ion, the shortest Na+⋯I− distance being greater than 6.5 Å; (ii) the cavity of C4 is filled by a methanol molecule; (iii) a second methanol molecule is hydrogen-bonded to the N atom of a pyridinyl substituent pendant of C4 and halogen-bonded to the I atom of a tFdIB molecule; (iv) the two I atoms of another tFdIB molecule are halogen-bonded to two iodide anions, which act as monodentate halogen-bond acceptorss; (v) one of the two tFdIB molecules is located about a centre of inversion.

N-(2-Methoxybenzyl)-9-(oxolan-2-yl)-9H-purin-6-amine

Trávníček, Z. — 2013-04-01

The title compound, C17H19N5O2, features an almost planar purine skeleton (r.m.s. deviation = 0.009 Å) substituted by a tetrahydrofuran ring, which adopts an envelope conformation. The purine and benzene rings subtend a dihedral angle of 66.70 (3)°. In the crystal, pairs of N—H⋯N hydrogen bonds connect adjacent molecules into inversion dimers. C—H⋯N, C—H⋯O, C—H⋯π and π–π interactions [pyrimidine ring centroid–centroid distance = 3.3909 (1) Å] connect the dimers into a three-dimensional architecture.

(E)-3-(4-Methoxyphenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-1-yl]prop-2-enal

Susindran, V. — 2013-04-01

In the title molecule, C20H18N2O3, the pyrazole ring forms a dihedral angle of 2.2 (1)° with its methoxyphenyl substituent and a dihedral angle of 67.2 (1)° with the benzene substituent on the propenal unit. In the crystal, molecules are connected by weak C—H⋯O hydrogen bonds, forming R22(26) and R22(28) cyclic dimers that lie about crystallographic inversion centres. These dimers are further linked through C—H⋯O and C—H⋯N hydrogen bonds, forming C(8), C(9), C(10) and C(16) chain motifs. These primary motifs are further linked to form secondary C22(15) chains and R22(18) rings.

Amicarbazone

Kaur, M. — 2013-04-01

Three independent molecules comprise the asymmetric unit of the title compound, C10H19N5O2, (systematic name: 4-amino-N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide) . In all three molecules, the triazole ring and the carboxamide group are almost coplanar [within 4.0–5.9 (9)°], particularly because of the formation of an intramolecular N—H⋯O hydrogen bond. On other hand, the orientation of the isopropyl group varies significantly from molecule to molecule. The crystal packing is dominated by N—H⋯O and N—H⋯N hydrogen bonds, which connect the molecules into infinite chains along [010].

(Z)-1-(2-Hydroxyethyl)-4-(2-methoxybenzylidene)-2-methyl-1H-imidazol-5(4H)-one

Wu, H. — 2013-04-01

In the title compound, C14H16N2O3, an analog of the chromophore in green fluorescent protein, the methoxyphenyl substituent and the imidazole N adopt a Z conformation with respect to the C=C bond. Aside from the hydroxyethyl group, the molecule is approximately planar, with the five- and six-membered ring planes forming a dihedral angle of 9.3 (1)°. An intramolecular C—H⋯N contact occurs. In the crystal, O—H⋯N hydrogen bonds link the molecules, forming chains along the b-axis direction. C—H⋯O hydrogen bonds are also observed.

Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-κ2S,S′]bis(η5-pentamethylcyclopentadienyl)tetra-μ3-sulfido-tetrairon(4 Fe–Fe) hexafluoridophosphate

Inomata, S. — 2013-04-01

The asymmetric unit of the title compound, [Fe4(C6H6O4S2)2(C10H15)2S4]PF6, contains two different complex cations and two PF6− anions. The two complex cations have similar conformations with the butterfly-like Fe4S4 core surrounded by two pentamethylcyclopentadienyl ligands and the S atoms of two dithiolate ligands. In each Fe4S4 core, there are four short Fe—Fe and two long Fe⋯Fe contacts, suggesting bonding and non-bonding interactions, respectively. The Fe—S distances range from 2.1287 (13) to 2.2706 (16) Å for one and from 2.1233 (13) to 2.2650 (16) Å for the other Fe4S4 core. The Fe—S distances involving the dithiolate ligands are in a more narrow range [2.1764 (16)–2.1874 (13) Å for one and 2.1743 (14)–2.1779 (16) Å for the other cation]. There are no significant interactions between cations and anions.

Hexaaquacopper(II) bis(tetrafluoridoborate)–pyrazine 1,4-dioxide (1/3)

Wikaira, J.L. — 2013-04-01

The crystal structure of the title compound, [Cu(H2O)6](BF4)2·3C4H4N2O2, comprises discrete [Cu(H2O)6]2+ cations and BF4− anions along with three equivalents of pyrazine 1,4-dioxide (pzdo). The hexaaquacopper(II) ion and all three pzdo molecules lie about crystallographic inversion centers. The lattice is supported by an extensive hydrogen-bonding network. O—H⋯O hydrogen bonding between the [Cu(H2O)6]2+ and pzdo units creates a pseudo-hexagonal lattice parallel to the bc plane. The BF4− anions lie in the voids of that lattice, held in place by O—H⋯F hydrogen bonds, and also generate BF4−–pzdo–BF4−–pzdo stacks via short F⋯N contacts [2.866 (3)–3.283 (4) Å].

1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane

Cavallo, G. — 2013-04-01

In the crystal structure of the title compound, C29H8F16I4O4, short I⋯I and I⋯F contacts, which can be understood as halogen bonds (XBs), represent the strongest intermolecular interactions, consistent with the presence of I and F atoms, and the absence of H atoms, at the periphery of the molecule. In addition, π–π stacking interactions between tetrafluoroiodophenyl (TFIP) groups and five short F⋯F interactions are present.

7-Iodo-3,3-diphenyloctahydrobenzofuran

Sohail, M. — 2013-04-01

The title compound, C20H21IO, was synthesized by cyclohaloetherification of 2-(cyclohex-2-enyl)-2,2-diphenylethanol in CH2Cl2, and crystallized with two independent molecules in the asymmetric unit. The six-membered cyclohexane ring adopts a chair conformation, while the five-membered ring adopts an envelope conformation with the fused C atom opposite the O atom as the flap in each case [displacements of the flap atoms = 0.6813 (3) and 0.6679 (3) Å]. In the crystal, molecules are linked via pairs of C—H⋯π interactions, forming inversion dimers.

(2E)-2-(3-Ethoxy-2-hydroxybenzylidene)hydrazinecarboxamide

Aravindakshan, A.A. — 2013-04-01

The title compound, C10H13N3O3, adopts an E conformation with respect to the azomethine bond and crystallizes in the amide form. A classical intramolecular O—H⋯N hydrogen bond is present. The two N atoms of the hydrazinecarboxamide unit are also involved in intermolecular N—H⋯O hydrogen bonds, with the O atom of the hydrazinecarboxamide group acting as the acceptor. Pairs of N—H⋯O hydrogen bond link the molecules into centrosymmetric dimers, which are linked by further N—H⋯O hydrogen bonds into chains along the b axis. The chains are linked by C—H⋯π interactions.

2,2-Dichloro-3,7,7,11-tetramethyl-10-azatetracyclo[6.5.0.01,3.09,11]tridecane

Oukhrib, A. — 2013-04-01

The title compound, C16H25Cl2N, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings linked to two three-membered rings. The six-membered ring shows a half-chair conformation, whereas the seven-membered ring displays a boat conformation. The dihedral angle between the mean planes through the six- and seven-membered rings is 59.8 (2)°. The two three-membered rings lie to one side and each is nearly perpendicular to the six-membered ring, forming dihedral angles of 83.2 (2) and 86.0 (2)°. The absolute structure was established unambiguously from anomalous dispersion effects. No specific intermolecular interactions are noted in the crystal structure.

Cyclohexane-1,4-dicarboxylic acid–pyridinium-4-olate (1/1)

Cruz-Enriquez, A. — 2013-04-01

In the title adduct, C5H5NO·C8H12O4, the heterocycle exists in its zwitterionic form. The cyclohexane ring exhibits a chair conformation with the carboxylic acid groups in equatorial and axial orientations. In the crystal, molecules are linked through charge-assisted O—H⋯O−, N+—H⋯O− and N+—H⋯O hydrogen bonds, and an additional series of C—H⋯O contacts, giving a pleated two-dimensional hydrogen-bonded network parallel to (-204).

3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole

Manjula, M. — 2013-04-01

In the title compound, C16H16N2, the dihydropyrazole ring adopts a shallow envelope conformation, with the C atom bearing the phenyl group displaced by 0.298 (2) Å from the other atoms (r.m.s. deviation = 0.015 Å). The dihedral angles between the four near coplanar atoms of the central ring and the N- and C-bonded phenyl groups are 13.49 (13) and 82.22 (16)°, respectively.

(3R,4S,5R)-Methyl 3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate

Liu, R. — 2013-05-01

The title compound, C21H42O5Si2, was synthesized from (3R,4S,5R)-methyl 3,5-bis[(tert-butyldimethylsilyl)oxy]-4-hydroxycyclohex-1-enecarboxylate by an esterification reaction. The cyclohexene ring adopts a half-chair conformation. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming helical chains propagating along [010].

Bis(4-nitrophenyl) selenide

Zuo, Z.-L. — 2013-05-01

In the title compound, C12H8N2O4Se, the Se atom is situated on a twofold rotational axis, so the asymmetric unit contains one half-molecule. In the molecule, the C—Se—C angle is 99.48 (13)°, the two benzene rings are inclined to each other at an angle of 63.8 (1)° and the nitro group is twisted by 15.9 (1)° from the attached benzene ring. In the crystal, molecules are held together through weak C—H⋯O interactions, forming a three-dimensional network.

Chlorido[1-(2-oxidophenyl)ethylidene][tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium(III) chloroform monosolvate

Santos, L.L. — 2013-04-01

In the title compound, [Ir(C15H22BN6)(C8H7O)Cl]·CHCl3, the Ir atom is formally trivalent and is coordinated in a slightly distorted octahedral geometry by three facial N atoms, one C atom, one O atom and one Cl atom. The Ir=Ccarbene bond is strong and short and exerts a notable effect on the trans-Ir—N bond, which is about 0.10 Å longer than the two other Ir—N bonds. The chloroform solvent molecule is anchored via a weak C—H⋯Cl hydrogen bond to the Cl atom of the Ir complex molecule. In the crystal, the constituents adopt a layer-like arrangement parallel to (010) and are held together by weak intermolecular C—H⋯Cl hydrogen bonds, as well as weak Cl⋯Cl [3.498 (2) Å] and Cl⋯π [3.360 (4) Å] interactions. A weak intramolecular C—H⋯O hydrogen bond is also observed.

cis,cis,cis-(Acetato-κ2O,O′)bis[1,2-bis(diphenylphosphanyl)ethane-κ2P,P′]ruthenium(II) 0.75-trifluoromethanesulfonate 0.25-chloride

Figueira, J. — 2013-04-01

In the title RuII carboxylate compound, [Ru(C2H3O2)(C26H24P2)2](CF3O3S)0.75Cl0.25, the distorted tris-bidentate octahedral stereochemistry about the RuII atom in the complex cation comprises four P-atom donors from two 1,2-bis(diphenylphosphanyl)ethane ligands [Ru—P = 2.2881 (13)–2.3791 (13) Å] and two O-atom donors from the acetate ligand [Ru—O = 2.191 (3) and 2.202 (3) Å]. The disordered counter-anions are located on the same site in the structure in a 3:1 ratio, the expanded formula comprising four complex cations, three trifluoromethanesulfonate anions and one chloride anion, with two such formula units in the unit cell.

(Z)-3-(3,4-Dimethoxybenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Bakthadoss, M. — 2013-04-01

In the title compound, C18H17NO3S, the seven-membered thiazepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 5.9 (1)°. The molecular conformation is stabilized by an intramolecular C—H⋯S hydrogen bond, which generates an S(7) ring motif. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link inversion-related molecules into dimers, incorporating R12(6) and R22(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C—H⋯O hydrogen bonds, forming supramolecular tapes running along the a axis. These are connected into the three-dimensional architecture by C—H⋯π interactions.

(Z)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5H)-one

Murugavel, S. — 2013-04-01

In the title compound, C16H11Cl2NOS, the seven-membered thiazepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 78.6 (1)°. The molecular conformation is stabilized by a weak intramolecular C—H⋯Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N—H⋯O hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. The crystal packing also features alternating π–π interactions between benzothiazepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichlorobenzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.

2,2-Bis(pyridin-2-yl)-1,3-diazinane

Haddad, S.F. — 2013-04-01

In the title compound, C14H16N4, the six-membered hexahydropyrimidine ring adopts a chair conformation. In the crystal, one of the two pyrimidine N atoms engages in N—H⋯N hydrogen bonding with one of the pyridine N atoms, generating a helical chain running along the c axis. The helical pitch is the length of the c axis.

Methyl (2Z)-2-bromomethyl-3-(2,4-dichlorophenyl)prop-2-enoate

Swaminathan, K. — 2013-04-01

In the title compound C11H9BrCl2O2, which represents the Z isomer, the methylacrylate moiety is essentially planar within 0.039 (2) Å and has an extended trans configuration. The benzene ring makes a dihedral angle of 28.3 (1)° with the mean plane of the methylacrylate moiety. The crystal packing is characterized by C—H⋯O hydrogen bonding and halogen–halogen interactions [Cl⋯Cl = 3.486 (3) Å], resulting in the formation of R22(11) ring motifs and connecting the molecules into chains propagating along the b axis.

2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole

Abdel-Wahab, B.F. — 2013-04-01

In the title compound, C24H17ClFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.030 Å). With the exception of the methine-bound benzene ring, which forms a dihedral angle of 85.77 (13)° with the pyrazole ring, the remaining non-C atoms lie in an approximate plane (r.m.s. deviation = 0.084 Å) so that overall the molecule has a T-shape. In the crystal, centrosymmetrically related molecules are connected via π–π interactions between pyrazole rings [centroid–centroid distance = 3.5370 (15) Å] and these stack along the a axis with no specific interactions between them.

5-Methyl-N′-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-1-phenyl-1H-1,2,3-triazole-4-carbohydrazide

Mohamed, H.A. — 2013-04-01

In the title compound, C18H14N6O2, the benzene ring is slightly twisted out of the plane of the 1,2,3-triazole ring (r.m.s. deviation = 0.010 Å), forming a dihedral angle of 6.20 (13)°. The nine non-H ring atoms of the fused five- and six-membered ring system are almost coplanar (r.m.s. deviation = 0.032 Å). The near coplanarity in the central residue is consolidated by an intramolecular bifurcated N—H⋯(O,N) hydrogen bond. The conformation about the N=C bond is Z. In the crystal, supramolecular chains along [101] are sustained by N—H⋯O hydrogen bonds and C—H⋯O interactions. These are consolidated into a three-dimensional architecture by C—H⋯π and π–π interactions; the latter occur between centrosymmetrically related 1,2,3-triazole rings [centroid–centroid distance = 3.6056 (14) Å].

5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one

Adizov, S.M. — 2013-04-01

The title compound, C18H16O8, was isolated from the plant Artemisia baldshuanica Krasch et Zarp. The molecule is approximately planar, with the exception of the terminal methyl groups, the C atoms of which devitate from their attached ring planes by 1.243 (5) and 1.168 (5) Å. The dihedral angle between the substituted benzopyran and benzene rings is 5.8 (1)°; this near planarity could be due to conjugation or a packing effect. Intramolecular O—H⋯O and C—H⋯O hydrogen bonds occur. In the crystal, molecules are connected by O—H⋯O hydrogen bonds involving the hydroxy and carbonyl groups, forming hydrogen-bonded chains along [001] and [1-10]. The chains are linked by C—H⋯O interactions.

N-(2,6-Dimethoxypyridin-3-yl)-9-methyl-9H-carbazole-3-sulfonamide

Shan, G. — 2013-04-01

In the title compound, C20H19N3O4S, a novel tubulin ligand active against human cancer, the dihedral angle between the pyridine ring and the carbazole ring system is 42.87 (10)°. In the crystal, the molecules are held together by N—H⋯O and C—H⋯O hydrogen bonds into layers, which are assembled into a three-dimensional network via π–π stacking interactions between inversion-related pyridine rings, with centroid–centroid distances of 3.5101 (12) Å.

5-(3-Methoxyphenyl)-3-phenyl-1,2-oxazole

Balakrishnan, B. — 2013-04-01

In the title compound, C16H13NO2, the isoxazole ring makes dihedral angles of 17.1 (1)° with the 3-methoxyphenyl ring and 15.2 (1)° with the phenyl group. Centrosymmetric dimers that are realised by pairs of C—H⋯π interactions are observed in the crystal structure.

o-Phenylenediaminium chloride nitrate

Soudani, S. — 2013-04-01

In the title molecular salt, C6H10N22+·NO3−·Cl−, the complete cation is generated by a crystallographic mirror plane. The complete nitrate ion is also generated by reflection, with the N atom and one O atom lying on the mirror plane; the chloride ion also lies on the reflection plane. In the crystal, the components are linked by N—H⋯Cl and N—H⋯(N,O) hydrogen bonds, forming (001) layers with the benzene rings projecting into the interlayer regions. The layers are linked by weak C—H⋯O hydrogen bonds, generating a three-dimensional network.

Bis(1,2,3-benzotriazolium) sulfate dihydrate

Belter, R.K. — 2013-04-01

In the asymmetric unit of the title hydrated salt, 2C6H6N3+·SO42−·2H2O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water molecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO42−·3H2O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzotriazoles. The benzotriazolium cations form two types of stacks along b. One stack contains only one type of independent cation, related by inversion centers. The other stack contains two alternating independent cations and no symmetry. The two types of stacks have orientations which are rotated by about 79° in the ac plane. 12 symmetrically distinct hydrogen bonds of type N—H⋯O(sulfate), N—H⋯O(water), O—H⋯O(sulfate) and O—H⋯O(water), with donor–acceptor distances in the range 2.5490 (13)–2.7871 (12) Å, form a three-dimensional array.

2,4-Bis(dimethylamino)-1,3,5-trimethyl-6-(nitrooxy)borazine

Rodriguez, M.A. — 2013-05-01

In the title compound, C7H21B3N6O3, the r.m.s. deviation of the borazine ring atoms is 0.019 Å. The dimethylamino groups are orientated at 41.80 (7) and 36.43 (7)° with respect to the borazine ring. The nitrooxy group is almost normal to the borazine ring [dihedral angle = 85.33 (14)°]. The methyl C atom trans to the NO3 group is displaced by −0.512 (3) Å from the ring plane, whereas the two ortho-methyl C atoms are displaced by 0.239 (3) and 0.178 (3) Å.

N,N′-Bis(pyridin-3-yl)oxamide

Liu, S.-M. — 2013-04-01

The title molecule, C12H10N4O2, located about an inversion centre, is roughly planar, with an r.m.s. deviation from the least-squares plane of all non-H atoms of 0.019 Å. In the crystal, N—H⋯N hydrogen bonds between the amide N—H group and the pyridine N atom connect the molecules into a corrugated layer parallel to (10-1).

N-Butoxycarbonyl-5-oxo-l-proline ethyl ester

Rajalakshmi, P. — 2013-04-01

The molecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39 (12)°] and its crystal structure is a good example of C—H⋯O interactions assuming significance in optimizing supramolecular aggregation in crystals in a molecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a (3T2) twist conformation with puckering parameters Q = 0.2630 (4) Å and ϕ = 59 (9)°. The crystal structure features R24(10) and R34(26) ring motifs formed by four weak C—H⋯O interactions, leading to supramolecular sheets lying parallel to the bc plane.

2,4,6-Trinitrophenyl 4-chlorobenzoate

Moreno-Fuquen, R. — 2013-04-01

In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° for the para nitro group. The central ester moiety, –C—(C=O)—O–, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229 Å) and forms dihedral angles of 7.37 (14)° with the chloro-substituted benzene ring and 69.85 (6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network.

(E)-[2-(1,3-Dithiolan-2-ylidene)hydrazinylidene](3-fluorophenyl)methyl 3-fluorobenzoate

Yin, L. — 2013-04-01

In the title compound, C17H12F2N2O2S2, the conformation of the dithiacyclopentane ring is a half-chair, with a total puckering amplitude QT = 0.460 (1) Å. π–π interactions [centroid–centroid distance = 3.585 (9) Å between the fluorophenyl rings of neighbouring molecules] and C—H⋯N and C—H⋯O interactions help to stabilize the crystal structure and form ladders along the c axis.

1-{[4-(4-{[(2-Oxidonaphthalen-1-yl)methylidene]azaniumyl}phenoxy)phenyl]iminiumylmethyl}naphthalen-2-olate

Haffar, D. — 2013-04-01

The title Schiff base compound, C34H24N2O3, was prepared by a condensation reaction of bifunctional aromatic diamine (4,4′-diaminodiphenyl ether) with hydroxynaphtaldehyde. The asymmetric unit contains two independent molecules with similar conformations. The compound contains a central oxygen bridge and two functionalized [(E)-(phenyliminio)methyl]naphthalen-2-olate units. The dihedral angles between the benzene rings linking to the central O atom are 74.64 (19) and 69.85 (18)° in the two independent molecules. Intramolecular O—H⋯O hydrogen bonding occurs between the protonated imino N atoms and deprotonated hydroxy O atoms in both molecules. In the crystal, weak C—H⋯O hydrogen bonds are observed.

N-(2-Methyl-3-oxo-1,3-diphenylpropyl)acetamide

Yang, D. — 2013-05-01

In the title compound, C18H19NO2, the dihedral angle between the benzene rings is 42.0 (1)°. In the crystal, molecules are linked by N—H⋯O and C—H⋯π interactions.

(Z)-3β-(2-Chloroanilino)-17(20)-pregnene

Hu, J. — 2013-05-01

In the pregnene fragment of the title compound, C27H38ClN, the three six-membered rings exhibit chair conformations and the five-membered ring has a distorted envelope form with the fused C atom not bearing a methyl group as the flap atom. The amino group is involved in the formation of an intramolecular N—H⋯Cl hydrogen bond. The crystal packing exhibits no short intermolecular contacts.

Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triazapentacyclo[19.7.1.02,7.015,20.022,27]nonacosa-2,4,6,15(20),16,18,21,26-octaene-26-carboxylate

Hieu, T.H. — 2013-04-01

The title compound, C33H35N3O5, is the product of the multicomponent condensation of 1-benzyl-4-ethoxycarbonylpiperidin-3-one with 1,5-bis(2-formylphenoxy)-3-oxapentane and ammonium acetate. The molecule comprises a pentacyclic system containing the aza-14-crown-4-ether macrocycle, tetrahydropyrimidine, tetrahydropyridine and two benzene rings. The aza-14-crown-4-ether ring adopts a bowl conformation with a dihedral angle of 62.37 (5)° between the benzene rings. The tetrahydropyrimidine ring has an envelope conformation with the chiral C atom as the flap, whereas the tetrahydropyridine ring adopts a distorted chair conformation. Two amino groups are involved in intramolecular N—H⋯O hydrogen bonds. In the crystal, weak C—H⋯O hydrogen bonds link the molecules into layers parallel to the ab plane.

4,4,6a,6b,11,12,14b-Heptamethyl-16-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14a,14b-octadecahydro-12b,8a-(epoxymethano)picen-3-yl acetate

Nisar, M. — 2013-04-01

The title compound, C32H48O4, which was extracted from the bark of Rhododendron arboreum, consists of five fused rings to which an acetate and seven methyl groups are attached. The A, D and E rings adopt chair conformations, the B ring is in a distorted chair and the C ring is in a half-chair conformation. The five-membered ring formed by the lactone group, which bridges from the A/B to the B/C ring junctions, is an approximate envelope with the C atom of the methyne group as the flap [displacement from the other four atoms = 0.753 (2) Å]. There are no identified directional interactions in the crystal structure.

Piperazine-1,4-diium bis(2,4,5-tricarboxybenzoate) dihydrate

Narayanam, N. — 2013-04-01

In the title hydrated salt, C4H12N22+·2C10H5O8−·2H2O, the piperazinediium cation, lying about an inversion center, adopts a chair conformation. The benzene ring of the anion makes dihedral angles of 25.17 (8)° with the carboxylate group and angles of 8.50 (7), 20.07 (7) and 80.86 (8)° with the three carboxylic acid groups. In the crystal, the cations, anions and water molecules are connected by O—H⋯O and N—H⋯O hydrogen bonds into double layers parallel to (110).

5-Bromo-2-chloropyrimidin-4-amine

Kumar, M. — 2013-04-01

In the title compound, C4H3BrClN3, the pyrimidine ring is essentially planar (r.m.s. deviation from the plane = 0.087 Å). In the crystal, pairs of N—H⋯N hydrogen bonds connect the molecules into inversion dimers; these are connected by further N—H⋯N hydrogen bonds into a two-dimensional framework parallel to the bc plane.

Bis(1-benzoyl-7-methoxynaphthalen-2-yl) terephthalate

Sakamoto, R. — 2013-04-01

The title molecule, C44H30O8, lies about a crystallographic inversion centre located at the centre of the central benzene ring. The benzene rings in the benzoyl and the terephthalate units make dihedral angles of 67.05 (7)° and 57.57 (7)°, respectively, with the naphthalene ring system. There is an intramolecular C—H⋯O interaction between the ketonic carbonyl O atom and an H atom on the naphthalene ring system. In the crystal, C—H⋯O interaction of the benzene ring in the benzoyl group and weak C=O⋯π interaction [O⋯centroid = 3.375 (2) Å] of the naphthalene ring with the O atom in the ketonic carbonyl group are observed. These interactions form layers parallel to the bc plane.

(4-Chlorobenzoyl)(4-chlorophenyl)amino 3-(2-nitrophenyl)propanoate

Ding, Y. — 2013-04-01

In the title hydroxamic acid derivate, C22H16Cl2N2O5, the nitro-substituted benzene ring forms dihedral angles of 14.11 (15) and 16.08 (15)°, with the 4-chlorobenzoyl and 4-chlorophenyl benzene rings, respectively. The dihedral angle between the chloro-substituted benzene rings is 2.28 (13)°. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming chains along [100].

Bis(4-sulfamoylanilinium) sulfate

Ravikumar, B. — 2013-04-01

In the title salt, 2C6H9N2O2S+·SO42−, the sulfate S atom is situated on a crystallographic twofold axis (the symmetry of the anion is 2). The anion exerts intense libration, which is manifested by shortening of the observed sulfate S—O bonds, as well as by features in the electron-density map. The crystal structure is stabilized through a three-dimensional hydrogen-bonding network formed by strong N—H⋯O hydrogen bonds.

catena-Poly[[[bis(methanol-κO)bis(selenocyanato-κN)manganese(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ2N:N′] 1,2-bis(pyridin-4-yl)ethane monosolvate]

Wöhlert, S. — 2013-04-01

The reaction of manganese selenocyanate with 1,2-bis(pyridin-4-yl)ethane (bpa) leads to the title compound, {[Mn(NCSe)2(C12H12N2)(CH3OH)2]·C12H12N2}n. The MnII cation is coordinated by two N-bonded selenocyanate anions, two bpa ligands and two O-bonded methanol molecules, within a slightly distorted octahedral geometry. The MnII cations and the non-coordinating N-donor ligands are located on centers of inversion while the coordinating N-donor co-ligands are located on a twofold rotation axis. In the crystal, the MnII cations are linked into chains along the c-axis direction by the bpa ligands. The chains are further connected via a non-coordinating bpa ligand into layers parallel to (3-10) via O—H⋯N hydrogen-bonding interactions.

2-Benzylsulfanyl-N-(1,3-dimethylimidazolidin-2-ylidene)aniline

Flörke, U. — 2013-04-01

The molecular structure of the title compound, C18H21N3S, shows a twisted conformation with a dihedral angle of 67.45 (4)° between the aromatic ring planes and an N—C—C—S torsion angle of −5.01 (13)°. The imidazolidine ring and the aniline moiety make a dihedral angle of 56.03 (4)° and the asscociated C—N—C angle is 125.71 (10)°. The guanidine-like C=N double bond is clearly localized, with a bond length of 1.2879 (14) Å. The C—S—C angle is 102.12 (5)° and the S—C(aromatic) and S—C bond lengths are 1.7643 (11) and 1.8159 (12) Å.

(Z)-9-(1,2-Dichlorovinyl)-9H-carbazole

Ukai, M. — 2013-04-01

There are two independent molecules in the asymmetric unit of the title compound, C14H9Cl2N, in which the dihedral angles between the dichlorovinyl unit (r.m.s. deviations = 0.0003 and 0.0009 Å), and the carbazole ring are 87.77 (3) and 72.90 (3)°.

Bis{2,2′-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-κ3O,N,O′}titanium(IV) toluene sesquisolvate

Chung, Y. — 2013-04-01

The title compound, [Ti(C19H23NO2)2]·1.5C7H8, crystallizes with one titanium complex molecule per asymmetric unit together with one and a half toluene molecules. The TiIV atom is coordinated by two fully deprotonated O,N,O′-tridentate phenoxyamine ligands in a distorted octahedral environment. Within this arrangement the O atoms occupy the equatorial sites and the N atoms the axial sites. One of the toluene molecules is disordered over two sets of sites in a 0.628 (18):0.372 (18) ratio.

1,2-Bis(4-methoxyphenoxy)ethane

Ji, J. — 2013-04-01

The whole molecule of the title compound, C16H18O4, is generated by twofold rotational symmetry; the twofold axis bisects the central C—C bond. The O—C—C—O torsion angle about the central C—C bond is 69.45 (16)°. Symmetry-related benzene rings are inclined to one another by 64.91 (8)°. In the crystal, molecules are connected by C—H⋯O hydrogen bonds, forming a three-dimensional network.

1,3-Bis(6-methylpyridin-2-yl)-1H-imidazol-3-ium hexafluorophosphate

Bae, H. — 2013-04-01

In the title salt, C17H19N4+·PF6−, the two pyridine rings of the cation are inclined to one another by 15.89 (8)°, and inclined to the imidazole ring by 65.05 (10) and 64.07 (10)°. In the crystal, the cations and anions are linked via a series of C—H⋯N and C—H⋯F hydrogen bonds, forming two-dimensional networks lying parallel to (001).

3,3-Bis(4-bromophenylsulfanyl)-1-methylpiperidin-2-one

Zukerman-Schpector, J. — 2013-04-01

In the title compound, C18H17Br2NOS2, the conformation of the piperidin-2-one ring is based on a half-chair with the methylene C atom diagonally opposite the N atom being 0.649 (3) Å above the plane of the remaining five atoms (r.m.s. deviation = 0.1205 Å). The S atoms occupy axial and bisectional positions, and the dihedral angle between the benzene rings of 59.95 (11)° indicates a splayed disposition. Helical supramolecular chains along the b axis sustained by C—H⋯O interactions is the major feature of the crystal packing. The chains are connected into a three-dimensional architecture by C—H⋯Br and C—H⋯π interactions.

rac-(1S,4aS,8aS*)-4a-Hydroxy-2-methylperhydrospiro[isoquinoline-4,1′-cyclohexan]-2′-one

Siaka, S. — 2013-05-01

In the title compound, C15H25NO2, all three six-membered rings adopt chair conformations. The cyclohexane and piperidine rings within the perhydroisoquinoline are trans–trans fused. The N atom has a trigonal–pyramidal geometry (the sum of the bond angles is 328.0°). The methyl substituent occupies the sterically preferrable equatorial position. In the crystal, molecules form infinite [100] chains via O—H⋯N hydrogen bonds.

Dichloridobis(1,3-diisopropyl-4,5-dimethyl-1H-imidazol-3-ium-2-thiolate-κS)copper(II)

Flörke, U. — 2013-04-01

The molecular structure of the title compound, [CuCl2(C11H20N2S)2], shows the CuII atom with a distorted tetrahedral geometry from two Cl atoms [Cu—Cl = 2.2182 (6) Å] and two thione S atoms [Cu—S = 2.3199 (6) Å]. The angles at the copper cation, which lies on a twofold rotation axis, are Cl—Cu—Cl = 142.84 (4)°, Cl—Cu—S = 94.80 (2) and 99.97 (2)°, and S—Cu—S = 132.46 (4)°. The planes of the two imidazolium rings make a dihedral angle of 76.92 (8)°.

Tris(2,2′-bipyridine)copper(II) pentacyanidonitrosoferrate(II) methanol disolvate monohydrate

Rusanova, J.A. — 2013-04-01

The title complex [Cu(C10H8N2)3][Fe(CN)5(NO)]·2CH3OH·H2O, consists of discrete [Cu(bpy)3]2+ cations (bpy is 2,2′-bipyridine), [Fe(CN)5NO]2− anions and solvent molecules of crystallization (two methanol molecules and one water molecules per asymmetric unit). The CuII ion adopts a distorted octahedral environment, coordinated by six N atoms from three bpy ligands. The cation charge is balanced by a nitroprusside counter-anion, which has a slightly distorted octahedral coordination geometry. In the crystal, anions and solvent molecules are involved in O—H⋯N and O—H⋯O hydrogen bonds, which form chains along [100]. The cations are located between these chains.

Tetrakis(μ-4-chlorobenzoato-κ2O:O′)bis[(ethanol-κO)copper(II)](Cu—Cu)

Mollica Nardo, V. — 2013-04-01

In the centrosymmetric dinuclear title CuII complex, [Cu2(C7H4ClO2)(C2H5OH)2], the Cu—Cu distance is 2.5905 (4) Å. The two metal atoms are bridged by four 4-chlorobenzoate ligands and each has an ethanol molecule in the axial position of the overall octahedral coordination environment. The crystal packing features O—H⋯O hydrogen bonds.

catena-Poly[[copper(I)-μ-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine] hexafluoridophosphate acetonitrile monosolvate] from single-crystal synchrotron data

Xiao, L. — 2013-04-01

The title complex, {[Cu(C21H13N5S2)]PF6·CH3CN}n, was formed immediately on adding together a methanol solution containing copper(I) ions and a methanol solution of 2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine. Crystallographic studies of the complex reveal a coordination polymer with the ligand acting as a bis(bidentate) ligand with the pyridine N atom not coordinating a metal centre. The CuI atom is four-coordinate with approximately tetrahedral stereochemistry: the N4 donor set is provided by bipyridine-like moieties of the two heterocyclic ligands. Parallel chains of the coordination polymer run along the b-axis direction with the disordered (0.50:0.50 occupancy ratio) PF6− anions and acetonitrile solvent molecules located between the chains.

(E)-1-(1-Hydroxynaphthalen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

Koh, D. — 2013-04-01

In the title molecule, C22H20O5, the C=C bond of the central enone group adopts an E conformation. The dihedral angle formed by the benzene ring and the naphthalene ring system is 12.6 (4)°. The hydroxy group attached to the naphthalene ring is involved in an intramolecular O—H⋯O hydrogen bond. In the crystal, weak C—H⋯O hydrogen bonds link the molecules into chains along [010]. In addition, π–π stacking interactions are present, with centroid–centroid distances of 3.6648 (15) and 3.8661 (15) Å between the benzene and two naphthalene rings.

4-[5-(4-Benzoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl benzoate

Manjunath, B.C. — 2013-04-01

In the title compound, C28H18N2O5, the dihedral angle between the terminal benzoate rings is 20.67 (12)°. The central oxadiazole ring is almost coplanar with its two benzene ring substituents, making dihedral angles of 4.80 (16) and 5.82 (16)°. In the crystal, pairs of C—H⋯O hydrogen bonds form inversion dimers with R22(40) ring motifs. The structure also features C—H⋯O, C—H⋯π and π–π interactions [centroid–centroid separation = 3.695 (4) Å].

1-(4-Bromo-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one: a precursor for phase-I metabolite of AHTN

Kuhlich, P. — 2013-04-01

The title compound, C18H25BrO, crystallized as a racemate with four independent molecules in the asymmetric unit. In the crystal, three of these four molecules are linked via C—Br⋯Br—C halogen bonds [Br⋯Br = 3.662 (2) and 3.652 (2) Å], forming dimers.

1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium monohydrate

Yao, H. — 2013-04-01

In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O—H⋯O hydrogen bonds and π–π stacking between parallel imidazole rings [centroid–centroid distance = 3.858 (4) Å] link the molecules into a three-dimensional supramolecular structure.

4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a1,6,7,7a,8,12b-dodecahydrobenzo[f]cycloocta[cd]isoindol-8-yl)benzonitrile

Zhang, Y.-L. — 2013-04-01

In the title compound, C31H30N2O, the cis-fused cyclohexene and cyclooctane rings adopt boat and boat-chair conformations, respectively. The essentially planar five-membered N-heterocyclic ring [r.m.s. deviation = 0.017 (1) Å] is cis- and trans-fused, respectively, with the cyclohexene and cyclooctane rings. In the crystal, molecules are linked into inversion dimers through pairs of weak C—H⋯O interactions.

2-(4-Chlorophenyl)-2-oxoethyl naphthalene-1-carboxylate

Garudachari, B. — 2013-04-01

In the title compound, C19H13ClO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.16 (3)°. In the crystal, C—H⋯O contacts connect the molecules into undulating sheets parallel to the bc plane.

The chalcone derivative (E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one monohydrate

Payton-Stewart, F. — 2013-04-01

The title compound, C16H13FO3·H2O, has a cis disposition of the carbonyl and olefin bonds about the enone single bond. The arene rings are inclined to one another by 10.05 (6) Å. In the crystal, molecules are linked via O—H⋯O hydrogen bonds involving the water molecules, forming loops which are, in turn, linked via O—H.·O and C—H⋯F hydrogen bonds, forming sheets lying parallel to (103). These networks are linked via π–π interactions [centroid–centroid distance = 3.641 (1) Å] involving inversion-related 4-fluorophenyl and 4-hydroxy-3-methoxyphenyl rings.

Tetraaquabis(3,5-dinitrobenzoato-κO1)magnesium tetrahydrate

Smith, G. — 2013-04-01

In the structure of the title compound, [Mg(C7H3N2O6)2(H2O)4]·4H2O, the slightly distorted octahedral MgO6 coordination polyhedron comprises two trans-related carboxylate O-atom donors from mononodentate 3,5-dinitrobenzoate ligands, and four water molecules. The coordinating water molecules and the four water molecules of solvation give both intra- and inter-unit O—H⋯O hydrogen-bonding interactions with carboxylate, water and nitro O-atom acceptors, forming a three-dimensional structure.

Bis(3-azaniumylpyridin-1-ium) hexachloridostannate(IV) dichloride

Megen, M. van — 2013-04-01

The asymmetric unit of the title compound, (C5H8N2)2[SnCl6]Cl2, consists of one 3-azaniumylpyridin-1-ium dication and one chloride ion in a general position and a hexachloridostannate(IV) dianion lying about a centre of inversion. The [SnCl6]2− anion exhibits almost perfect octahedral geometry. The 3-azaniumylpyridin-1-ium and chloride ions are connected via medium–strong charge-supported N—H⋯Cl hydrogen bonds, forming undulating layers in the (110) plane. The [SnCl6]2− ions are located between these layers and occupy cavities formed by two facing layer puckers.

1-{(E)-[4-Bromo-2-(trifluoromethoxy)phenyl]iminomethyl}naphthalen-2-ol

Kargılı, H. — 2013-04-01

The title compound, C18H11BrF3NO2, crystallizes in the phenol–imine tautomeric form, with a strong intramolecular O—H⋯N hydrogen bond. The dihedral angle between the naphthalene ring system and the benzene ring is 28.54 (10)°.

1,8-Bis(4-fluorobenzoyl)naphthalen-2,7-diyl dimethanesulfonate

Hijikata, D. — 2013-04-01

The molecule of the title compound, C26H18F2O8S2, lies across a crystallographic twofold rotation axis. The benzene rings of the 4-fluorobenzoyl groups make dihedral angles of 78.93 (12)° with the naphthalene ring system. An intramolecular C—H⋯π interaction occurs. In the crystal, a number of C—H⋯O interactions link the molecules, forming a three-dimensional structure.

Aquabis(4-chlorobenzoato)-κ2O,O′;κO-bis(pyridine-κN)cobalt(II)

Chen, Y.-L. — 2013-04-01

In the title compound, [Co(C7H4ClO2)2(C5H5N)2(H2O)], the CoII atom is six-coordinated by three O atoms from a bidentate and a monodentate 4-chlorobenzoate ligand, two N atoms from two pyridine ligands and a water O atom, giving a distorted octahedral geometry. In the crystal, the complex molecules are connected by O—H⋯O hydrogen bonds and π–π interactions between the benzene rings [centroid–centroid distance = 3.8924 (17) Å] into a chain along [010]. Between adjacent chains, π–π interactions occur between the pyridine rings [centroid–centroid distance = 3.898 (2) Å], giving an overall two-dimensional architecture.

Poly[diaquabis(μ-4,4′-bipyridine-κ2N:N′)bis(ethane-1,2-diol-κO)bis(μ-sulfato-κ2O:O′)dicobalt(II)]

Zhong, K.-L. — 2013-04-01

In the title compound, [Co2(SO4)2(C10H8N2)2(C2H6O2)2(H2O)2]n, there are two crystallographically independent CoII ions, each of which lies on a twofold rotation axis and has a slightly distorted octahedral environment. One CoII ion is coordinated by two N atoms from two bridging 4,4′-bipyridine (4,4′-bipy) ligands, two O atoms from two sulfate ions and two O atoms from aqua ligands. The second CoII ion is similar but with ethane-1,2-diol ligands in place of water molecules. The sulfate anions act as bridging ligands to link two adjacent CoII ions together, leading to the formation of linear ⋯Co1Co2Co1Co2⋯chains along the a axis. Adjacent chains are further bridged by 4,4′-bipy ligands, which are also located on the twofold rotation axis, resulting in a two-dimensional layered polymer extending parallel to (001). In the crystal, the layers are linked by extensive O—H⋯O hydrogen-bonding interactions involving the O atoms of the water molecules and ethane-1,2-diol molecules, resulting in a three-dimensional supramolecular network.

cis-Dichloridobis(ethyl methyl sulfide-κS)oxidovanadium(IV)

Matsuura, M. — 2013-04-01

The mononuclear title complex, [VCl2O(C3H8S)2], features a VIV=O double bond [1.5845 (15) Å] in an overall trigonal–bipyramidal coordination environment defined by two Cl− and the S atoms of two (CH3CH2)(CH3)S ligands. In the crystal, pairs of molecules form centrosymmetric dimers via C—H⋯O hydrogen bonds between the methyl C—H group and the oxidovanadium O atom of a neighbouring molecule.

(Z)-4-[2-(2,4-Dimethylphenyl)hydrazinylidene]-3-methylpyrazol-5(1H)-one

Sarojini, B.K. — 2013-04-01

The molecule of the title compound, C12H14N4O, is roughly planar, with a dihedral angle of 8.0 (8)° between the benzene and pyrazole rings, and an intramolecular N—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, molecules are linked into an inversion dimer by a pair of N—H⋯O hydrogen bonds, which form an R22(8) ring motif.

6-(3,5-Dimethoxybenzylamino)-9-(oxan-2-yl)-9H-purine

Štarha, P. — 2013-04-01

The molecule of the title compound, C19H23N5O3, contains six-membered pyrimidine and five-membered imidazole rings merged into the essentially planar purine skeleton (r.m.s. deviation = 0.01 Å). In the crystal, pairs of N—H⋯N hydrogen bonds link molecules into inversion dimers. The dimers are linked via C—H⋯O hydrogen bonds, forming double-stranded chains propagating along [001]. These chains are linked via C—H⋯π and parallel slipped π–π interactions [centroid–centroid distance = 3.467 (1) Å; slippage 0.519 Å], forming a three-dimensional network.

(E)-2-Hydroxycinnamaldehyde

Kang, K.-T. — 2013-04-01

The asymmetric unit of the title compound, C9H8O2, contains two independent molecules, both of which are essentially planar (r.m.s. deviations = 0.0294 and 0.0284 Å). The C=C double bond is in an E conformation and the vinylaldehyde groups adopt extended conformations. In the crystal, molecules are linked by O—H⋯O hydrogen bonds, forming infinite chains parallel to [101].

2-Amino-5-bromopyridinium 5-chloro-2-hydroxybenzoate

Thanigaimani, K. — 2013-04-01

In the 5-chlorosalicylate anion of the title salt, C5H6BrN2+·C7H4ClO3−, an intramolecular O—H⋯O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar with a dihedral angle of 1.3 (5)° between the benzene ring and the carboxylate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms via a pair of N—H⋯O hydrogen bonds, forming an R22(8) ring motif. The crystal structure also features N—H⋯O and weak C—H⋯O interactions, resulting in a layer parallel to the (10-1) plane.

5-Amino-6-methylquinolin-1-ium 3-carboxypropanoate

Thanigaimani, K. — 2013-04-01

The asymmetric unit of the title salt, C10H11N2+·C4H5O4−, consists of two independent 5-amino-6-methylquinolin-1-ium cations and two 3-carboxypropanoate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026 (3) and 0.016 (2) Å. In the crystal, the cations and anions are linked via N—H⋯O and O—H⋯O hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C—H⋯O hydrogen bonds and π–π stacking interactions, with centroid-to-centroid distances of 3.7283 (15) and 3.8467 (15) Å, are observed. The crystal structure also features weak C—H⋯O hydrogen bonds between the layers.

Ethyl 4-(5-bromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Kurbanova, M.M. — 2013-04-01

In the title compound, C21H24BrNO4, the dihedral angle between the heterocyclic ring and the pendant aromatic ring is 80.20 (13)°. The hexahydroquinone [i.e. the one with the C=O group] ring adopts a sofa conformation. An intramolecular O—H⋯O hydrogen bond generates an S(6) ring motif. The ethyl group is disordered over two sets of sites with a refined site occupancy ratio of 0.633 (10):0.366 (10). In the crystal, molecules are linked by N—H⋯O interactions, forming chains parallel to [101]. There are no significant C—H⋯π or π–π interactions in the crystal structure.

catena-Poly[[[diaqua(tetramethylethylenediamine-κ2N,N′)nickel(II)]-μ-sulfato-κ2O:O′] monohydrate]

Schmidt, G. — 2013-04-01

The title compound, {[Ni(SO4)(C6H16N2)(H2O)2]·H2O}n, contains a NiII atom that is coordinated nearly octahedrally by a chelating tetraethylenediamine (tmeda) ligand, two water molecules in a cis arrangement and two O atoms of two sulfate anions in a trans arrangement. The sulfate anions act as μ2-bridging ligands leading to a chain structure of alternating NiO4N2 octahedra and SO4 tetrahedra parallel to [001]. The polymeric chains are linked by O—H⋯O hydrogen bonds between coordinating water molecules and sulfate anions to give double strands. There is a lattice water molecule which is also involved in O—H⋯O hydrogen bonding between adjacent [Ni(SO4)(tmeda)(H2O)2] chains.

Chlorido[1,1′-(5-methyl-1,3-phenylene)bis(3,5-dimethyl-1H-imidazol-2-ylidene)]platinum(II)

Peng, K.-J. — 2013-04-01

In the title compound, [Pt(C17H19N4)Cl], the PtII cation is C,C′,C′′-chelated by the 1,1′-(5-methyl-1,3-phenylene)bis(3,5-dimethyl-1H-imidazolylidene) anion and coordinated by a Cl− anion in a distorted square-planar coordination geometry. π–π stacking is observed between nearly parallel imidazole and benzene rings of adjacent molecules, the centroid–centroid distance being 3.802 (4) Å.

3-Bromo-7-methoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole

Bunev, A.S. — 2013-04-01

In the title molecule, C16H11BrN2OS, the central imidazo[2,1-b][1,3]benzothiazole tricycle is essentially planar (r.m.s. deviation = 0.021 Å). The terminal phenyl ring is twisted at 36.18 (5)° from the mean plane of the tricycle. In the crystal, pairs of eak C—H⋯O hydrogen bonds link molecules into centrosymmetric dimers, which are further packed into stacks along the a axis.

2-Hydroxy-7-nitrocyclohepta-2,4,6-trien-1-one

Lyczko, K. — 2013-04-01

The title compound, also known as 7-nitrotropolone, C7H5NO4, exists in the crystalline state as the 2-hydroxy-7-nitrocyclohepta-2,4,6-trien-1-one tautomer and not as 2-hydroxy-3-nitrocyclohepta-2,4,6-trien-1-one. The dihedral angle between the ring and the nitro group is 70.3 (2)°. In the crystal, neighbouring molecules are linked into dimers by a pair of O—H⋯O hydrogen bonds. In addition, the crystal is stabilized by O⋯π [3.4039 (14) Å] and O⋯O [3.073 (2) Å] interactions.

1-(2-Methyl-5-nitro-1H-imidazol-1-yl)acetone

Yousuf, S. — 2013-04-01

In the molecule of the title compound, C7H9N3O3, the nitro and carbonyl groups are tilted with respect to the imidazole ring by 9.16 (6) and 65.47 (7)°, respectively. Neighbouring chains are linked via C—H⋯N and C—H⋯O hydrogen bonds forming two-dimensional slab-like networks lying parallel to (01-1).

trans-Tetraaquabis(isonicotinamide-κN1)zinc bis(3-hydroxybenzoate) tetrahydrate

Zaman, İ.G. — 2013-04-01

The asymmetric unit of the title compound, [Zn(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains half of the complex cation with the ZnII ion located on an inversion center, a 3-hydroxybenzoate counter-anion and two uncoordinating water molecules. Four water O atoms in the equatorial plane around the ZnII ion [Zn—O = 2.089 (2) and 2.128 (2) Å] form a slightly distorted square-planar arrangement and the distorted octahedral geometry is completed by the two N atoms [Zn—N = 2.117 (2) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring at 9.0 (2)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H⋯O and N—H⋯O and weak C—H⋯O hydrogen bonds, consolidates the crystal packing, which exhibits π–π stacking between the benzene and pyridine rings, with centroid–centroid distances of 3.458 (2) and 3.609 (2) Å. One of the two H atoms of each uncoordinating water molecule is disordered over two orientations with an occupancy ratio of 0.60:0.40.

[1,2-Bis(diisopropylphosphanyl)ethane-κ2P,P′](carbonato-κ2O,O′)nickel(II)

Morales-Becerril, I. — 2013-04-01

In the crystal of the title compound, [Ni(CO3)(C14H32P2)], the metal center in each of three independent molecules shows slight tetrahedral distortion from ideal square-planar coordination geometry, with angles between the normals to the planes defined by the cis-P—Ni—P and cis-O—Ni—O fragments of 3.92 (17), 0.70 (16) and 2.17 (14)° in the three molecules. In the crystal, there are intermolecular C—H⋯O hydrogen bonds that show a laminar growth in the ab plane.

Poly[[diaquabis{μ-4-[6-(4-carboxyphenyl)-4,4′-bipyridin-2-yl]benzoato-κ2O:N1′}copper(II)] dimethylformamide tetrasolvate]

Sun, Y. — 2013-04-01

In the title compound, {[Cu(C24H15N2O4)2(H2O)2]·4C3H7NO}n, the CuII ion, lying on an inversion center, is six-coordinated by two N atoms from two 4-[6-(4-carboxyphenyl)-4,4′-bipyridin-2-yl]benzoate (L) ligands, two deprotonated carboxylate O atoms from two other symmetry-related L ligands and two water molecules in a slightly distorted octahedral geometry. The CuII atoms are linked by the bridging ligands into a layer parallel to (101). The presence of intralayer O—H⋯O hydrogen bonds and π–π interactions between the pyridine and benzene rings [centroid–centroid distances = 3.808 (2) and 3.927 (2) Å] stabilizes the layer. Further O—H⋯O hydrogen bonds link the layers and the dimethylformamide solvent molecules.

cis-Chlorido(methylamine)bis(propane-1,3-diamine)cobalt(III) dichloride monohydrate

Maheshwaran, V. — 2013-04-01

In the title compound, [CoCl(CH5N)(C3H10N2)2]Cl2·H2O, the CoIII ion has an octahedral coordination environment and is surrounded by four N atoms of two propane-1,3-diamine ligands in the equatorial plane, with another N atom of the methylamine ligand and a Cl atom occupying the axial positions. The crystal packing is stabilized by intermolecular N—H⋯O, N—H⋯Cl, and O—H⋯Cl interactions, generating a three-dimensional network.

2-Amino-4-methylpyrimidinium dihydrogen phosphate

Thomas, S.P. — 2013-04-01

A charge-assisted hydrogen-bonding network involving N—H⋯O and O—H⋯O hydrogen bonds stabilizes the crystal of the title salt, C5H8N3+·H2PO4−. The dihydrogen phosphate anions form one-dimensional chains along [100], via O—H⋯O hydrogen bonds. The 2-amino-4-methylpyrimidinium cations are linked to these chains by means of two different kinds of N—H⋯O hydrogen bonds. Neighbouring chains are linked via C—H⋯N and C—H⋯O hydrogen bonds forming two-dimensional slab-like networks lying parallel to (01-1).

(E)-N-[(E)-3-(4-Nitrophenyl)allylidene]naphthalen-1-amine

Nam, K.D. — 2013-04-01

In the title compound, C19H14N2O2, the dihedral angle between the mean planes of the 4-nitrophenyl ring and the naphthalene ring system is 12.79 (2)°. The imine group displays a C—C—N=C torsion angle of 41.0 (2)° and the C=N group has an E conformation. In the crystal, weak C—H⋯O hydrogen bonds link molecules into layers parallel to the b axis.

catena-Poly[[bis(2-chloropyrazine-κN4)cadmium]-di-μ-thiocyanato-κ2N:S;κ2S:N]

Wöhlert, S. — 2013-04-01

Reaction of cadmium thiocyanate with 2-chloropyrazine leads to the polymeric title compound, [Cd(NCS)2(C4H3ClN2)2]n. The CdII cation, which is located on a center of inversion, is coordinated by two N-bonded and two S-bonded thiocyanate anions and by two N-bonded 2-chloropyrazine ligands within a slightly distorted octahedron. The CdII cations are linked into chains along the a axis by bridging thiocyanate anions.

Diaquabis[bis(pyrazin-2-yl) sulfide-κN4]bis(thiocyanato-κN)iron(II) monohydrate

Wöhlert, S. — 2013-04-01

In the title compound [Fe(NCS)2(C8H6N4S)2(H2O)2]·H2O, the FeII cation is coordinated by two N-bonded thiocyanate anions, two N4-bonded bis(pyrazin-2-yl) sulfide ligands and two water molecules in an slightly distorted octahedral geometry. The FeII cation is located on a center of inversion and the lattice water molecule on a twofold rotation axis. The thiocyanate anions, the coordinating water molecules and the sulfide ligands occupy general positions. The complex molecules and lattice water molecules are linked into a three-dimensional network by O—H—N and O—H⋯O hydrogen bonds.

Poly[μ-aqua-aqua-μ4-naphthalene-1,8-dicarboxylato-barium]: a layer structure

Zhao, D. — 2013-04-01

The title compound, [Ba(C12H6O4)(H2O)2]n, is represented by a layer-like structure built of BaO8 polyhedra. The asymmetric unit contains a Ba2+ ion, half a coordinating water molecule and half a μ4-bridging naphthalene-1,8-dicarboxylate (1,8-nap) ligand, the whole structure being generated by twofold rotational symmetry. The carboxylate groups of the 1,8-nap ligands act as bridges linking four Ba2+ ions, while each Ba2+ ion is eight-coordinated by O atoms from four 1,8-nap ligands and two coordinating water molecules. In the crystal, there are O—H⋯O hydrogen bonds involving the water molecules and carboxylate O atoms in the BaO8 polyhedra. Each BaO8 polyhedron is connected via corner-sharing water O atoms or edge-sharing ligand O atoms, forming a sheet parallel to the bc plane. These sheets stack along the a-axis direction and are connected via van der Waals forces only. The naphthalene groups protrude above and below the layers of the BaO8 polyhedra and there are voids of ca 208 Å3 bounded by these groups. No residual electron density was found in this region. The crystal studied was twinned by pseudo-merohedry, with a refined twin component ratio of 0.5261 (1):0.4739 (1).

(E)-3-(3,5-Dimethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one

Lim, Y. — 2013-04-01

In the title molecule, C18H18O4, the dihedral angle between the benzene rings is 52.52 (7)°. The C=C bond of the central enone group adopts a trans conformation. The relative conformation of the two double bonds in the enone group is s-transoid. In the crystal, molecules are linked by pairs of weak C—H⋯O hydrogen bonds, forming inversion dimers.

2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride

Venugopala, K.N. — 2013-04-01

In the title molecular salt, C19H18BrClN3O2+·Cl−, the dihedral angles between the pyrimidine ring and the chlorobenzene and bromobenzene rings are 72.4 (2) and 45.5 (2)°, respectively. The dihedral angle between the chlorobenzene and bromobenzene rings is 27.5 (2)°. The conformation of the molecule is stabilized by an intramolecular C—H⋯O interaction. In the crystal, the anion and cation are linked by an N—H⋯Cl hydrogen bond. Pairs of weak C—H⋯O and C—H⋯Cl hydrogen bonds form inversion dimers. Further N—H⋯Cl hydrogen bonds form R21(6) motifs and link the dimers into chains along [101]. Br⋯Cl short contacts [3.482 (2) Å] interlink the hydrogen-bonded chains along the b-axis direction.

N-Cyclohexyl-3-methylbenzamidine

Liu, R.-Q. — 2013-04-01

The title amidine compound, C14H20N2, prepared by a one-pot reaction, is asymmetric as only one N atom has an alkyl substituent. The terminal cyclohexyl group connected to the amino N atom is located on the other side of the N—C—N skeleton to the 4-methylbenzene ring and has a chair conformation. The dihedral angle between the phenyl ring and the NCN plane is 47.87 (12)°. In the crystal, molecules are linked via N—H⋯N hydrogen bonds, forming chains propagating along the a-axis direction.

2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide

Nayak, P.S. — 2013-04-01

In the title compound, C11H8Cl2N2OS, the mean plane of the dichlorophenyl ring is twisted by 79.7 (7)° from that of the thiazole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers which stack along the a-axis direction.

4-(1-Allyl-4,5-diphenyl-1H-imidazol-2-yl)-N,N-dimethylaniline

Akkurt, M. — 2013-04-01

The title compound, C26H25N3, crystallizes with four independent molecules, 1–4, in the asymmetric unit of the triclinic unit cell. The allyl substituents on the imidazole rings adopt similar conformations in all four molecules. The imadazole and the 4-and 5-substituted phenyl rings of two pairs of molecules in the asymmetric unit stack parallel to (110). In contrast, the dimethylaniline systems in these pairs of molecules are almost normal to one another, with dihedral angles of 85.84 (10) and 85.65 (10)° between the benzene rings of the two dimethylaniline fragments of molecules 1 and 2, and 3 and 4, respectively. The crystal structure features an extensive series of C—H⋯π interactions that link the molecules into undulating rows along the c axis. The crystal studied was a pseudo-merohedral twin with twin law [\overline{1}00, 0\overline{1}0, 111] and the BASF parameter refined to 0.513 (3).

4-Bromo-2-(diethoxymethyl)phenyl benzoate

Sharmila, P. — 2013-04-01

In the title compound, C18H19BrO4, the aromatic rings enclose a dihedral angle of 81.9 (7)°. There are no short directional contacts in the crystal structure.

Diaquabis(2-hydroxybenzoato-κO1)bis(nicotinamide-κN1)cadmium–diaquabis(2-hydroxybenzoato-κ2O1,O1′)(nicotinamide-κN)cadmium–water (1/2/4)

Çaylak Delibaş, N. — 2013-04-01

The crystal structure of the title compound, [Cd(C7H5O3)2(C6H6NO)2(H2O)2]·2[Cd(C7H5O3)2(C6H6NO)(H2O)2]·4H2O, consists of two kinds of CdII complexes (A and B) and lattice water molecules. In complex A, [Cd(C7H5O3)2(C6H6NO)2(H2O)2], the CdII cation is located on an inversion center and is coordinated by two salicylate anions, two nicotinamide (NA) ligands and two water molecules in a slightly distorted octahedral geometry. In complex B, [Cd(C7H5O3)2(C6H6NO)(H2O)2], the CdII cation is coordinated by two salicylate anions, one nicotinamide (NA) ligand and two water molecules in an irregular seven-coordinate geometry. There are extensive intramolecular O—H⋯O and weak C—H⋯O hydrogen bonds as well as extensive intermolecular O—H⋯O and N—H⋯O hydrogen bonding in the crystal structure. π–π stacking between the pyridine and benzene rings, between the benzene rings, between the benzene and pyridine rings and between the pyridine rings [centroid–centroid distances = 3.5989 (10), 3.6005 (10), 3.5800 (9) and 3.5205 (10) Å, respectively] further stabilize the crystal structure. A weak N—H⋯π interaction also occurs. One of the lattice water molecules is disordered over two positions with an occupancy ratio of 0.70:0.30.

catena-Poly[[[bis(4-pyridinealdoxime-κN1)zinc]-μ-benzene-1,4-dicarboxylato-κ2O1:O4] 4-pyridinealdoxime monosolvate]

Kumagai, H. — 2013-04-01

In the title compound, {[Zn(C8H4O4)(C6H6N2O)2]·C6H6N2O}n, the ZnII ion exhibits a tetrahedral coordination environment defined by two benzene-1,4-dicarboxylate dianions and two 4-pyridinealdoxime ligands. The dianions bridge the ZnII ions, giving a zigzag chain along the b axis. Adjacent chains are connected by O—H⋯O hydrogen bonds, forming a cavity in which an uncoordinating 4-pyridinealdoxime molecule is located; this molecule is linked by O—H⋯O and O—H⋯N hydrogen bonds to the zigzag chain.

Ethyl 2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate

Anthal, S. — 2013-04-01

In the title compound, C32H26Cl2F2N2O2, the tetrahydropyridine ring adopts a distorted boat conformation. The chlorophenyl rings are inclined to one another by 55.2 (1)°, while for the fluorophenyl rings the dihedral angle is 80.7 (1)°. The amino group and carbonyl O atom are involved in an intramolecular N—H⋯O hydrogen bond. In the crystal, weak C—H⋯O, C—H⋯F and C—H⋯Cl interactions link the molecules into a three-dimensional network.

2,4-Dichlorobenzyl 2-methoxybenzoate

Isloor, A.M. — 2013-04-01

In the title compound, C15H12Cl2O3, the aromatic rings make a dihedral angle of 10.78 (4)°. In the molecule, there is a short C—H⋯O contact. In the crystal, C—H⋯O contacts connect the molecules into C(7)C(8) chains along the b axis. The shortest intercentroid distance between two benzoic acid aromatic systems is 3.7416 (8) Å.

3-(4-Nitrobenzyl)-4H-chromen-4-one

Gopaul, K. — 2013-04-01

In the title compound, C16H11NO4, the dihedral angle between the ten-membered chromen-4-one ring system (r.m.s. deviation = 0.0095 Å) and the benzene ring is 86.16 (5)°. In the crystal, molecules are linked into a three-dimensional network by weak C—H⋯O hydrogen bonds. The crystal studied was a non-merohedral twin, with the minor twin component refining to 0.093 (1).

2-(4-Fluorobenzylidene)propanedinitrile: monoclinic polymorph

El-Agrody, A.M. — 2013-04-01

The title compound, C10H5FN2, is a monoclinic (P21/c) polymorph of the previously reported triclinic (P\overline{1}) form [Antipin et al. (2003). J. Mol. Struct. 650, 1–20]. The 13 non-H atoms in the title polymorph are almost coplanar (r.m.s. deviation = 0.020 Å); a small twist between the fluorobenzene and dinitrile groups [C—C—C—C torsion angle = 175.49 (16)°] is evident in the triclinic polymorph. In the crystal, C—H⋯N interactions lead to supramolecular layers parallel to (\overline{1}01); these are connected by C—F⋯π interactions.

N-(4-Hydroxyphenyl)-4-nitrobenzamide

Waris, G. — 2013-04-01

The molecular structure of the title compound, C13H10N2O4, shows an almost planar conformation as the benzene rings make a dihedral angle of 2.31 (7)°. The nitro group lies in plane with the benzamide ring, with a C—C—N—O torsion angle of 0.6 (2)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link molecules into sheets stacked along [10\overline{1}].

Dipotassium hydrogencarbonate fluoride monohydrate

Kahlenberg, V. — 2013-04-01

Single crystals of the title compound, K2(HCO3)F·H2O, were obtained as a secondary product after performing flux synthesis experiments aimed at the preparation of potassium rare earth silicates. The basic building unit of the structure is an [(HCO3)(H2O)F]2− zigzag chain running parallel to [001]. Both types of anions as well as the water molecules reside on mirror planes perpendicular to [010] at y = 0.25 and y = 0.75, respectively. Linkage between the different constituents of the chains is provided by O—H⋯O and O—H⋯F hydrogen bonding. The K+ cations are located between the chains and are coordinated by two F and five O atoms in form of a distorted monocapped trigonal prism.

4-(Dimethylamino)pyridinium tetrachloridoferrate(III)

Khadri, A. — 2013-04-01

The title salt, (C7H11N2)[FeCl4], consists of one essentially planar (the r.m.s. deviation for all non-H atoms being 0.004 Å) 4-(dimethylamino)pyridinium cation and a tetrahedral tetrachloridoferrate(III) anion. The cations and anions are arranged in layers parallel to (010). Besides electrostatic interactions, the crystal packing features N—H⋯Cl and C—H⋯Cl hydrogen bonds between cations and anions, forming a three-dimensional network.

3,5-Dimethoxy-4′-methylbiphenyl

Lahtinen, M. — 2013-04-01

The title compound, C15H16O2, crystallizes with three independent molecules in the asymmetric unit. The intramolecular torsion angle between the aromatic rings of each molecule are −36.4 (3), 41.3 (3) and −37.8 (3)°. In the crystal, the complicated packing of the molecules forms wave-like layers along the b and c axes. The molecules are connected via extensive methoxy–phenyl C—H⋯π interactions. A weak C—H⋯O hydrogen-bonding network also exists between methoxy O atoms and aromatic or methoxy H atoms.

(1S,3R,8R,9R,10S)-2,2-Dibromo-3,7,7,10-tetramethyl-9β,10β-epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodecane

Oukhrib, A. — 2013-04-01

The title compound, C16H24Br2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus atlantica). The molecule contains fused six- and seven-membered rings, each linked to a three-membered ring. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation. The dihedral angle between the mean planes through the six- and seven-membered rings is 39.55 (12)°. The two three-membered rings, linked to the six- and seven-membered rings, are nearly perpendicular to the six-membered ring, making dihedral angles of 78.6 (2) and 80.5 (2)°, respectively. The absolute structure was established unambiguously from anomalous dispersion effects. In the crystal, each molecule is linked to its symmetry-equivalent partner by C—H⋯O hydrogen bonds, forming zigzag chains parallel to [100].

[2-(2,2′:4′,2′′-Terpyridin-6′-yl-κ2N1,N1′)benzoato-κO]manganese(II) trihydrate

Liu, X. — 2013-04-01

In the title complex, [Mn(C22H14N3O2)2]·3H2O, the MnII ion is coordinated by two N,N′,O-tridentate 2-(2,2′:4′,2′′-terpyridin-6′-yl-κ2N1,N1′)benzoate ligands in a distorted cis-MnO2N4 octahedral geometry. In one ligand, the dihedral angles between the central pyridine ring, the other bonded pyridine ring, the terminal pyridine ring and the benzene ring are 14.3 (15), 18.3 (18) and 43.9 (16)°, respectively. The equivalent angles in the second ligand are 5.8 (18), 6.3 (18), and 47.0 (17)°, respectively. In the crystal, the complex molecules and lattice water molecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, generating a three-dimensional network.

Diaquabis{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-κN1}zinc

Li, B. — 2013-04-01

The asymmetric unit of the title compound, [Zn(C18H12N5)2(H2O)2], consists a ZnII ion, located on an inversion center, a deprotonated 5-pyridin-2-yl-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido ligand and a water molecule. The whole molecule is generated by inversion symmetry. The ZnII ion has a distorted octahedral coordination geometry, defined by four N atoms from the two deprotonated organic ligands and two water O atoms. In the crystal, O—H⋯N hydrogen bonds link the molecules, forming a three-dimensional network.

2-(2-Chlorophenyl)-N-cyclohexyl-2-oxoacetamide

Jin, X.-D. — 2013-04-01

In the title compound, C14H16ClNO2, the cyclohexyl ring has a chair conformation. The dihedral angle between the benzene ring and the mean plane of the four planar C atoms of the cyclohexyl ring is 45.2 (3)°. The two carbonyl groups are trans to one another, with an O=C—C=O torsion angle of −137.1 (3)°. In the crystal, molecules are linked by N—H⋯O hydrogen bonds forming chains propagating along [001]. A region of disordered electron density, situated near the unit-cell corners, was treated using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. It gave a solvent-accessible void of ca 400 Å3 for only 21 electrons. It is probably due to traces of the solvent of crystallization and was not taken into account during structure refinement.

Tetraaqua(pyrimidine-4,6-dicarboxylato-κ2N1,O6)magnesium monohydrate

Starosta, W. — 2013-04-01

In the title compound, [Mg(C6H2N2O4)(H2O)4]·H2O, the MgII ion is coordinated by a fully deprotonated pyrimidine-4,6-dicarboxylate molecule, via a ring N and a carboxylate O atom, and by four water O atoms at the apices of a slightly distorted octahedron. In the crystal, molecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, forming a three-dimensional network.

(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ3O4,N5,O6)(ethane-1,2-diamine-κ2N,N′)(1H-imidazole-κN3)nickel(II) dihydrate

Baisya, S.S. — 2013-04-01

In the title complex, [Ni(C8H5N5O3)(C2H8N2)(C3N2H4)]·2H2O, a tridentate 2-amino-7-methyl-4-oxidopteridine-6-carboxylate (pterin) ligand, a bidentate ancillary ethane-1,2-diamine (en) ligand and a monodentate 1H-imidazole (im) ligand complete a distorted octahedral geometry around the NiII atom. The pterin ligand forms two chelate rings. Both the en and im ligands are arranged nearly orthogonally relative to the pterin ligand [dihedral angles between the mean planes of the en and pterin ligands and of the im and pterin ligands are 84.62 (9) and 85.14 (9)°, respectively]. N—H⋯N, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds link the complex molecules and lattice water molecules into a three-dimensional network.

2-Amino-6-methyl-5-{5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-ylsulfanyl}-4-(3-nitrophenyl)pyridine-3-carbonitrile

Fun, H.-K. — 2013-04-01

The asymmetric unit of the title compound, C26H18N6O4S, contains two independent molecules (A and B). The dihedral angles between the oxadiazole ring and naphthalene ring system are 42.59 (14) and 6.88 (14) Å in molecules A and B, respectively. The dihedral angles between the pyridine and benzene rings in A and B are 65.53 (13 )and 87.67 (13) Å, respectively. In the crystal, molecules A and B are linked through a pair of N—H⋯N hydrogen bonds involving one -NH2 group H atom and second pair of N—H⋯N hydrogen bonds involving the other -NH2 group H atom, forming an –ABAB– ribbon along [100] containing R22(8) and R22(12) ring motifs. These ribbons are further connected by weak C—H⋯N, C—H⋯O and C—H⋯π interactions, resulting in a three-dimensional network. The crystal studied was a non-merohedral twin with refined components 0.906 (1):0.094 (1).

(6′R,7′R)-7′-(1,3,-Diphenyl-1H-pyrazol-4-yl)-1,2,5′,6′,7′,7a',3′′,4′′-octahydro-1′H,2′′H-dispiro[acenaphthylene-1,5′-pyrrolo[1,2-c][1,3]thiazole-6′,3′′-[1]benzopyran]-2,4′′-dione

Murugan, J. — 2013-04-01

In the title compound, C40H29N3O3S, the pyran ring adopts a sofa conformation, the thiazolidine ring adopts a twisted conformation and the pyrrolidine ring adopts an envelope conformation with the N atom as the flap. The pyrazole ring is essentially planar [maximum deviation = 0.002 (2) Å] and forms dihedral angles of 4.8 (1) and 39.0 (1)°, respectively, with the benzene rings attached to the N and C atoms. The acenapthylene ring system is approximately planar [maximum deviation = 0.058 (2) Å] and forms dihedral angles of 85.9 (1) and 48.5 (1)°, respectively, with the pyrollothiazole and chromene ring systems. The molecular conformation is stabilized by three weak intramolecular C—H⋯O hydrogen bonds, which generate one S(8) and two S(6) ring motifs. In the crystal, pairs of C—H⋯O hydrogen bonds link centrosymmetrically related molecules into dimers, generating R22(14) ring motifs. The crystal packing also features pairs of C—H⋯π interactions, which link the dimers into a supramolecular chain along the b axis.

2-[(2-Azaniumylethyl)carbamoyl]phenolate–phenol (1/1)

Yebedri, S. — 2013-04-01

In the title 1:1 adduct, C9H12N2O2·C6H6O, the dihedral angle between the benzene ring and the salicylic amide group is 6.68 (6)°. The conformation of the amide group is supported by two intramolecular N—H⋯O hydrogen bonds, which close S(6) and S(7) rings. In the crystal, the components are linked by O—H⋯O and N—H⋯O hydrogen bonds, generating (100) sheets.

Ethyl 2-(4-methylbenzoyl)-2,3-dihydro-1H-indene-2-carboxylate

Xiang, J. — 2013-04-01

The title compound, C20H20O3, contains two fused rings with a quaternary carbon centre connecting p-toluoyl and ethoxycarbonyl groups. The dihedral angle between the fused benzene ring and the three-C-atom plane (derived from O=C—C—C=O) is 82.5 (4)°, whereas the dihedral angle between the planes of the benzene rings is 53.4 (2)°. In the crystal, molecules are linked via C—H⋯Oester hydrogen bonds, forming chains propagating along [010].

5-Iodo-3-phenyl-2,1-benzoxazole

Teslenko, Y. — 2013-04-01

The title compound, C13H8INO, was prepared by a condensation reaction of 4-nitrobenzene with phenylacetonitrile in NaOH–ethanol solution. There are two independent molecules in the asymmetric unit, in which the dihedral angles between the benzene ring and the benzoisoxazole unit are 4.2 (3) and 4.1 (3)°. The crystal packing is governed by C—H⋯N, C—I⋯π and C—I⋯O interactions.

1-(5-Hydroxy-2,2,8,8-tetramethyl-2H,8H-pyrano[2,3-f]chromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

Pawar, S. — 2013-04-01

In the biologically active title compound, C26H26O5, the pyran ring of the chromene unit adopts a half-chair conformation. The C=C double bond of the propenone unit exhibits a trans conformation and the carbonyl group is syn conformation to the double bond. The dihedral angle between the benzene ring and the benzopyranone moiety is 31.54 (4)°. The molecular structure is stabilized by an intramolecular C=O⋯H—O hydrogen bond.

3-Methyl-2-vinylpyridinium phosphate

Kalaiselvi, G. — 2013-04-01

In the title salt, C8H10N+·H2PO4−, the cation is essentially planar (r.m.s. deviation = 0.063 Å). In the crystal, the phosphate anions form inversion R22(8) dimers via pairs of O—H⋯O hydrogen bonds. These dimers are further linked by pairs of O—H⋯O hydrogen bonds, also enclosing R22(8) loops, forming chains running along [001]. The cations are bonded to the anions via N—H⋯O hydrogen bonds and C—H⋯O contacts.

Ethyl (2E,4E)-5-(3-bromophenylsulfonyl)penta-2,4-dienoate

Sabari, V. — 2013-04-01

In the title compound, C13H13BrO4S, both C=C double bonds adopt an E conformation. The S atom has a distorted tetrahedral geometry with bond angles ranging from 102.17 (13) to 119.77 (14)°. The ethyl acrylate substituent adopts an extented conformation with all torsion angles close to 180°. In the crystal, molecules are linked into centrosymmetric R22(14) dimers via pairs of C—H⋯O hydrogen bonds.

(E)-N′-(3,4-Dihydroxybenzylidene)-2,4-dimethylbenzohydrazide monohydrate

Taha, M. — 2013-04-01

In the title compound, C16H16N2O3·H2O, the dihedral angle between the benzene rings is 30.27 (7)°. In the crystal, the components are linked by N—H⋯O, O—H⋯O and C—H⋯O interactions into a three-dimensional network.

{2,7-Diethoxy-8-[(naphthalen-1-yl)carbonyl]naphthalen-1-yl}(naphthalen-1-yl)methanone

Tsumuki, T. — 2013-04-01

In the title compound, C36H28O4, the 1-naphthoyl groups at the 1- and 8-positions of the central 2,7-diethoxynaphthalene ring system are aligned almost antiparallel and make a dihedral angle of 76.59 (4)°. The dihedral angles between the central 2,7-diethoxynaphthalene ring system and the terminal naphthalene ring systems are 86.48 (4) and 83.97 (4)°. In the crystal, C—H⋯π interactions between the central naphthalene ring systems and the naphthoyl groups are observed along the a axis, with the molecules forming a columnar structure. The columns are linked into chains parallel to the b axis by C—H⋯O interactions.

Redetermination of Nd2Ti2O7: a non-centrosymmetric structure with perovskite-type slabs

Ishizawa, N. — 2013-04-01

Single crystals of dineodymium(III) dititanium(IV) heptaoxide, Nd2Ti2O7, were synthesized by the flux method and found to belong to the family of compounds with perovskite-type structural motifs. The asymmetric unit contains four Nd, four Ti and 14 O-atom sites. The perovskite-type slabs are stacked parallel to (010) with a thickness corresponding to four corner-sharing TiO6 octahedra. The Nd and Ti ions are displaced from the geometrical centres of respective coordination polyhedra so that the net polarization occurs along the c axis. The investigated crystals were all twinned and have a halved monoclinic unit cell in comparison with the first structure determination of this compound [Scheunemann & Müller-Buschbaum (1975). J. Inorg. Nucl. Chem. 37, 2261–2263].

Bis[1,2-bis(ethoxycarbonyl)ethene-1,2-dithiolato-κ2S,S′]bis(η5-pentamethylcyclopentadienyl)tetra-μ3-sulfido-diiron(IV)diiron(III)(3 Fe—Fe)

Ito, S. — 2013-04-01

The title compound, [Fe4(C10H15)2(C8H10O4S2)2S4], contains a twisted Fe4S4 cubane-like core. A twofold rotation axis passes through the Fe4S4 core, completing the coordination of the four Fe atoms with two pentamethylcyclopentadienyl ligands and two chelating dithiolate ligands. There are three short Fe—Fe and three long Fe⋯Fe contacts in the Fe4S4 core, suggesting bonding and non-bonding interactions, respectively. The Fe—S bonds in the Fe4S4 core range from 2.1523 (5) to 2.2667 (6) Å and are somewhat longer than the Fe—S bonds involving the dithiolate ligand.

Poly[[(μ4-1,3,5-triamino-1,3,5-trideoxy-cis-inositol)sodium] bromide]

Reiss, G.J. — 2013-04-01

In the structure of the title compound, {[Na(C6H15N3O3)]Br}n, the sodium cation and the bromide anion are both located on threefold rotation axes. The sodium cation is bonded to the three hydroxy groups of one 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci) ligand, with the taci ligand residing around the same threefold rotation axis as the sodium ion. The coordination sphere of the sodium ion is completed by three amino groups of three neighbouring taci molecules. Hence, this type of coordination constitutes a three-dimensional open framework with channels along the c axis which are filled with the bromide counter-anions. Each bromide ion forms three symmetry-related hydrogen bonds to both the hydroxy and the amino groups of neighbouring taci ligands.

The furanosteroid viridiol

Andersson, P.F. — 2013-04-01

The asymmetric unit of the title compound, C20H18O6 (systematic name: 1β,3β-dihydroxy-2β-methoxyfuro[4′,3′,2′:4,5,6]-18-norandrosta-8,11,13-triene-7,17-dione), a dihydro derivative of the fungal steroid viridin, contains two molecules with similar conformations. The rings bearing the hydroxy groups adopt boat conformations. The absolute structure was assigned based on the known chirality of a precursor compound. In the crystal, molecules are linked by O—H⋯O hydrogen bonds, generating a three-dimensional network and weak C—H⋯O interactions consolidate the packing.

(E)-N-(2,4-Dichlorobenzylidene)-2,5-dimethoxyaniline

Pan, Y. — 2013-04-01

In the title compound, C15H13Cl2NO2, which was obtained by a condensation reaction of 2,5-dimethoxyaniline and 2,4-dichlorobenzaldehyde, the dihedral angle between the benzene rings is 51.94 (2)°. The 2,5-dimethoxyphenyl and 2,4-dichlorophenyl groups are attached to the ends of the N=C group in an E conformation. Intramolecular C—H⋯Cl and C—H⋯N contacts are observed. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, forming chains parallel to the b axis.

Open access article in Acta Crystallographica Section E: Structure Reports

2-Amino-5-bromo­pyridin-1-ium (2-amino-5-bromo­pyridine-κN1)trichloridozincate

Methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

(Thio­cyanato-κS)­tris­(thio­urea-κS)mercury(II) chloride

2-(4-Fluoro­phen­yl)-5-iodo-7-methyl-3-phenyl­sulfinyl-1-benzo­furan

N-(2-Bromo-4-methyl­phen­yl)-2-(5-methyl-2-phenyl­pyrazolo­[1,5-a]pyrimidin-7-yl)acetamide

(1S,3R,8R)-2,2-Di­chloro-3,7,7,10-tetra­methyl­tri­cyclo­[6.4.0.01,3]dodec-9-en-11-one

10-Methyl-2-oxo-4-phenyl-2,11-di­hydro­pyrano[2,3-a]carbazole-3-carbo­nitrile

1-[3-(2-Benz­yloxy-6-hy­droxy-4-methyl­phen­yl)-5-[3,5-bis­(tri­fluoro­meth­yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl]propane-1-one

Bis{2-[2,5-bis­(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium} tetra­cyanidoplatinate(II) tetra­hydrate

9-[3-(Carbazol-9-yl)-5-methyl­phen­yl]carbazole

1-Methyl-3-(2-oxo-2H-chromen-3-yl)-1H-imidazol-3-ium picrate

Pyridinium bis­(pyridine-κN)tetra­kis­(thio­cyanato-κN)ferrate(III)

15-Meth­oxy-14,15-di­hydro­andranginine

4-Hy­droxy-1,2,6-tri­methyl­pyridinium chloride monohydrate

3-(2-Fluoro­phenyl­sulfin­yl)-2,5,7-tri­methyl-1-benzo­furan

Ethyl 1′′-benzyl-1′-methyl-2′′-oxodi­spiro­[indeno­[1,2-b]quinoxaline-11,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxyl­ate

Methyl (3S,10b'S)-5-chloro-9′-fluoro-1-methyl-2-oxo-5′-phenyl-10b'H-spiro­[indoline-3,1′-pyrazolo­[3,2-a]iso­quinoline]-2′-carboxyl­ate

Methyl 5′′-chloro-1′,1′′-dimethyl-2,2′′-dioxodi­spiro­[indoline-3,2′-pyrrolidine-3′,3′′-indoline]-4′-carboxyl­ate

2-Chloro-6-(2,3-di­chloro­benzene­sulfonamido)­benzoic acid

2-Bromo-1,6,6-trimethyl-6,7,8,9-tetra­hydro­phenanthro[1,2-b]furan-10,11-dione

2,5-Dimethyl-3-(4-methyl­phenyl­sulfon­yl)-1-benzo­furan

2-Meth­oxy-4-(prop-2-en-1-yl)phenyl 4-meth­oxy­benzoate

(E)-3-[4-(Di­fluoro­meth­oxy)-3-hy­droxy­phen­yl]-1-phenyl­prop-2-en-1-one

8,15-Dioxa-10,13-di­aza­tetra­cyclo­[14.4.0.02,7.09,14]icosa-1(16),2,4,6,9(14),10,12,17,19-nona­ene

1,3-Bis[(3-chloro­pyrazin-2-yl)­oxy]benzene

3-(4-Chloro­phen­yl)-1-cyclo­propyl-2-(2-fluoro­phen­yl)-5-phenyl­pentane-1,5-dione

1,3-Bis(2-methyl­prop-2-eno­yl)-1H-benz­imidazol-2(3H)-one

{2,2′-[N,N′-Bis(pyridin-2-ylmeth­yl)propane-1,3-diyldi(nitrilo)]di­acetato}­cobalt(III) hexa­fluoridophosphate aceto­nitrile 0.064-solvate

(1S,2S,5S)-2-Methyl-3-oxo-5-(prop-1-en-2-yl)cyclo­hexane-1-carbo­nitrile

3,3′-({4-[(4,5-Di­cyano-1H-imidazol-2-yl)diazen­yl]phen­yl}imino)­dipropionic acid

l-Histidinium p-toluene­sulfonate

6-Chloro-2-(thio­phen-2-yl)-1-[(thio­phen-2-yl)meth­yl]-1H-benzimidazole

3-Nitro­phenol–1,3,5-triazine-2,4,6-tri­amine (2/1)

Tetra­ammine-2κ4C-μ-cyanido-1:2κ2C:N-tricyanido-1κ3C-copper(II)palladium(II)

Poly[tetra­aqua­(5-hy­droxy­pyridin-1-ium-3-carboxyl­ato-κO3)tris­(μ-oxalato-κ4O1,O2:O1′,O2′)dieuropium(III)]

Lup-20(29)-en-28-ol-3-one (betulone)

1-(2,2-Di­chloro­acet­yl)-3-ethyl-2,6-di­phenyl­piperidin-4-one

7-Methyl-1-phenyl-1,10-di­hydro­pyrazolo­[3,4-a]carbazole

Pyramidalization of a carbonyl C atom in (2S)-N-(seleno­acet­yl)proline methyl ester

1,2-Bis(2,4-di­nitro­phen­yl)disulfane

3,4,5-Trimeth­oxy-4′-methyl­biphen­yl

Trilithium thio­arsenate octa­hydrate

cyclo-Tetra­kis(μ2-d-penicillaminato-κ4N,S:O,S)tetra­palladium(II) 9.75-hydrate

Bis(μ-4-formyl­benzoato-κ2O:O′)bis­[(4-formyl­benzoato-κ2O,O′)bis­(iso­nicotin­amide-κN1)copper(II)]

2-Phen­oxy­ethyl benzoate

(2E)-1-(4-Chloro­phen­yl)-3-(4-nitro­phen­yl)prop-2-en-1-one

4-Formyl-2-nitro­phenyl 4-bromo­benzoate

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thia­diazol-2(3H)-one monohydrate

Mg6.75(OH)3(H0.166AsO4)3(HAsO4), a member of the M1-xM′6(OH)3(H2x/3AsO4)3(HAsO4) family (M,M′ = Co; Ni)

μ3-Methoxido-κ3O:O:O-tris­(μ-l-p-tyrosinato-κ3N,O:O)tris­(l-p-tyrosinato-κ2N,O)trinickel(II,III) methanol tetra­solvate

catena-Poly[[bis­(2-meth­oxy­aniline-κN)cadmium]-di-μ-thio­cyanato-κ2N:S;κ2S:N]

2-Phenyl­ethanaminium 4-hy­droxy­benzoate

Dimethyl 2-amino­biphenyl-4,4′-di­carboxyl­ate

(Z)-3-(2-Amino­anilino)-1-phenyl­but-2-en-1-one

9,10-Dioxo-9,10-di­hydro­anthracene-1,4-diyl di­acetate

catena-Poly[[tetra­aqua­cadmium]-μ-5,5′-(1,4-phenyl­ene)di(tetra­zol-2-ido)-κ2N2:N2′]

(Tris{2-[2-(2,3,5,6-tetra­fluoro-4-iodo­phen­oxy)eth­oxy]eth­yl}amine)­potassium iodide

Methyl 9-(4-meth­oxy­phen­yl)-19-methyl-3,12-di­aza­penta­cyclo­[10.7.0.02,10.03,8.013,18]nona­deca-1(19),13(18),14,16-tetra­ene-10-carboxyl­ate

Methyl 3,5-bis­[(3-chloro­pyrazin-2-yl)­oxy]benzoate

3-Hy­droxy-1-[(morpholin-4-yl)meth­yl]pyridazin-6(1H)-one

5-Bromo-2-(2-fluoro­phen­yl)-3-methyl­sulfinyl-1-benzo­furan

Bis(cinnamato-κO)(1,10-phenanthroline-κ2N,N′)copper(II)

Pyridinium bis­(pyridine-κN)tetra­kis­(thio­cyanato-κN)ferrate(III)–pyrazine-2-carbo­nitrile–pyridine (1/4/1)

14-Bromo-12-chloro-2,16-dioxa­penta­cyclo­[7.7.5.01,21.03,8.010,15]henicosa-3(8),10,12,14-tetra­ene-7,20-dione

9H-Carbazole-9-carbo­thioic di­thio­peroxy­anhydride

12-Di­methyl­amino-2,2-di­fluoro-8-phenyl-1λ5,3-di­aza-2λ4-boratri­cyclo­[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium

(4S)-4-[(R)-Chloro­(4-nitro­phen­yl)meth­yl]-1,3-oxazolidin-2-one

2-[(3,3-Di­methyl­indolin-2-yl­idene)meth­yl]-4-[(3,3-dimethyl-3H-indol-1-ium-2-yl)methyl­idene]-3-oxo­cyclo­but-1-en-1-olate chloro­form disolvate

(E)-N-(3,3-Di­phenyl­allyl­idene)-2-(tri­fluoro­meth­yl)aniline

3-[(1-Bromo­naphthalen-2-yl)meth­oxy]-5,5-di­methyl­cyclo­hex-2-enone

8-{[3-(3-Meth­oxy­phen­yl)-1,2,4-oxa­diazol-5-yl]meth­oxy}quinoline monohydrate

[(2S,3aR,6aR)-5-Oxohexa­hydro­furo[3,2-b]furan-2-yl]methyl acetate

Di-μ-cyanido-tetra­cyanido(5,5,7,12,12,14-hexa­methyl-1,4,8,11-tetra­aza­cyclo­tetra­decane)[N-(quinolin-8-yl)quinoline-2-carboxamidato]diiron(III)nickel(II) 2.07-hydrate

Poly[[di­aqua­(μ4-benzene-1,2,4,5-tetra­carboxyl­ato)tetrakis­(1H-imidazole-κN3)dicopper(II)] N,N-di­methyl­formamide monosolvate]

3,4-Di­hydro-1H-benzo[c]chromene-1,6(2H)-dione

2,4-Bis(furan-2-yl)-1,5-dimethyl-3-aza­bicyclo­[3.3.1]nonan-9-one

Ethyl 3-amino-5-bromo-1-benzo­furan-2-carboxyl­ate

Bis[4-chloro-2-(quinolin-8-yl­imino­meth­yl)phenolato-κ3N,N′,O]cobalt(III) trichlorido­methano­lcobaltate(II)

tert-Butyl 4-{5-[3-(tri­fluoro­meth­oxy)phen­yl]-1,2,4-oxa­diazol-3-yl}piperazine-1-carboxyl­ate

2-Amino-5-bromopyridin-1-ium (2-amino-5-bromopyridine-κN1)trichloridozincate

(Thiocyanato-κS)tris(thiourea-κS)mercury(II) chloride

2-(4-Fluorophenyl)-5-iodo-7-methyl-3-phenylsulfinyl-1-benzofuran

N-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)acetamide

(1S,3R,8R)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-9-en-11-one

10-Methyl-2-oxo-4-phenyl-2,11-dihydropyrano[2,3-a]carbazole-3-carbonitrile

1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl]propane-1-one

Bis{2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium} tetracyanidoplatinate(II) tetrahydrate

9-[3-(Carbazol-9-yl)-5-methylphenyl]carbazole

Pyridinium bis(pyridine-κN)tetrakis(thiocyanato-κN)ferrate(III)

15-Methoxy-14,15-dihydroandranginine

4-Hydroxy-1,2,6-trimethylpyridinium chloride monohydrate

3-(2-Fluorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran

Ethyl 1′′-benzyl-1′-methyl-2′′-oxodispiro[indeno[1,2-b]quinoxaline-11,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate

Methyl (3S,10b'S)-5-chloro-9′-fluoro-1-methyl-2-oxo-5′-phenyl-10b'H-spiro[indoline-3,1′-pyrazolo[3,2-a]isoquinoline]-2′-carboxylate

Methyl 5′′-chloro-1′,1′′-dimethyl-2,2′′-dioxodispiro[indoline-3,2′-pyrrolidine-3′,3′′-indoline]-4′-carboxylate

2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid

2-Bromo-1,6,6-trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

2,5-Dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran

2-Methoxy-4-(prop-2-en-1-yl)phenyl 4-methoxybenzoate

(E)-3-[4-(Difluoromethoxy)-3-hydroxyphenyl]-1-phenylprop-2-en-1-one

8,15-Dioxa-10,13-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(16),2,4,6,9(14),10,12,17,19-nonaene

1,3-Bis[(3-chloropyrazin-2-yl)oxy]benzene

3-(4-Chlorophenyl)-1-cyclopropyl-2-(2-fluorophenyl)-5-phenylpentane-1,5-dione

1,3-Bis(2-methylprop-2-enoyl)-1H-benzimidazol-2(3H)-one

{2,2′-[N,N′-Bis(pyridin-2-ylmethyl)propane-1,3-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate acetonitrile 0.064-solvate

(1S,2S,5S)-2-Methyl-3-oxo-5-(prop-1-en-2-yl)cyclohexane-1-carbonitrile

3,3′-({4-[(4,5-Dicyano-1H-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid

l-Histidinium p-toluenesulfonate

6-Chloro-2-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-1H-benzimidazole

3-Nitrophenol–1,3,5-triazine-2,4,6-triamine (2/1)

Tetraammine-2κ4C-μ-cyanido-1:2κ2C:N-tricyanido-1κ3C-copper(II)palladium(II)

Poly[tetraaqua(5-hydroxypyridin-1-ium-3-carboxylato-κO3)tris(μ-oxalato-κ4O1,O2:O1′,O2′)dieuropium(III)]

1-(2,2-Dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one

7-Methyl-1-phenyl-1,10-dihydropyrazolo[3,4-a]carbazole

Pyramidalization of a carbonyl C atom in (2S)-N-(selenoacetyl)proline methyl ester

1,2-Bis(2,4-dinitrophenyl)disulfane

3,4,5-Trimethoxy-4′-methylbiphenyl

Trilithium thioarsenate octahydrate

cyclo-Tetrakis(μ2-d-penicillaminato-κ4N,S:O,S)tetrapalladium(II) 9.75-hydrate

Bis(μ-4-formylbenzoato-κ2O:O′)bis[(4-formylbenzoato-κ2O,O′)bis(isonicotinamide-κN1)copper(II)]

2-Phenoxyethyl benzoate

(2E)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

4-Formyl-2-nitrophenyl 4-bromobenzoate

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2(3H)-one monohydrate

μ3-Methoxido-κ3O:O:O-tris(μ-l-p-tyrosinato-κ3N,O:O)tris(l-p-tyrosinato-κ2N,O)trinickel(II,III) methanol tetrasolvate

catena-Poly[[bis(2-methoxyaniline-κN)cadmium]-di-μ-thiocyanato-κ2N:S;κ2S:N]

2-Phenylethanaminium 4-hydroxybenzoate

Dimethyl 2-aminobiphenyl-4,4′-dicarboxylate

(Z)-3-(2-Aminoanilino)-1-phenylbut-2-en-1-one

9,10-Dioxo-9,10-dihydroanthracene-1,4-diyl diacetate

catena-Poly[[tetraaquacadmium]-μ-5,5′-(1,4-phenylene)di(tetrazol-2-ido)-κ2N2:N2′]

(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide

Methyl 9-(4-methoxyphenyl)-19-methyl-3,12-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraene-10-carboxylate

Methyl 3,5-bis[(3-chloropyrazin-2-yl)oxy]benzoate

3-Hydroxy-1-[(morpholin-4-yl)methyl]pyridazin-6(1H)-one

5-Bromo-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran

Pyridinium bis(pyridine-κN)tetrakis(thiocyanato-κN)ferrate(III)–pyrazine-2-carbonitrile–pyridine (1/4/1)

14-Bromo-12-chloro-2,16-dioxapentacyclo[7.7.5.01,21.03,8.010,15]henicosa-3(8),10,12,14-tetraene-7,20-dione

9H-Carbazole-9-carbothioic dithioperoxyanhydride

12-Dimethylamino-2,2-difluoro-8-phenyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium

(4S)-4-[(R)-Chloro(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one

2-[(3,3-Dimethylindolin-2-ylidene)methyl]-4-[(3,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate chloroform disolvate

(E)-N-(3,3-Diphenylallylidene)-2-(trifluoromethyl)aniline

3-[(1-Bromonaphthalen-2-yl)methoxy]-5,5-dimethylcyclohex-2-enone

8-{[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline monohydrate

[(2S,3aR,6aR)-5-Oxohexahydrofuro[3,2-b]furan-2-yl]methyl acetate

Di-μ-cyanido-tetracyanido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)[N-(quinolin-8-yl)quinoline-2-carboxamidato]diiron(III)nickel(II) 2.07-hydrate

Poly[[diaqua(μ4-benzene-1,2,4,5-tetracarboxylato)tetrakis(1H-imidazole-κN3)dicopper(II)] N,N-dimethylformamide monosolvate]

3,4-Dihydro-1H-benzo[c]chromene-1,6(2H)-dione

2,4-Bis(furan-2-yl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one

Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate

Bis[4-chloro-2-(quinolin-8-yliminomethyl)phenolato-κ3N,N′,O]cobalt(III) trichloridomethanolcobaltate(II)

tert-Butyl 4-{5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}piperazine-1-carboxylate

2,2′-(Carbonothioyldisulfanediyl)bis(2-methylpropanoic acid)

2-[(2-Chloroquinolin-3-yl)(hydroxy)methyl]acrylonitrile

An unknown solvate of 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine

Diethyl(μ3-2-methyl-4-oxo-4H-pyran-3-olato-κ4O3,O4:O3:O3)tris(μ2-2-methyl-4-oxo-4H-pyran-3-olato-κ3O3,O4:O3)trizinc toluene disolvate

2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole

(1S,3R,8R,9S,11R)-10,10-Dibromo-2,2-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.01,3.09,11]tridecane