Acta Crystallographica Section C

Crystal Structure Communications

Volume 55, Part 2 (February 1999)

Cover illustration: Tris(tetraethylammonium) tetra-mu3-selenido-tetrakis\[(thiophenolato-S)iron\], see Hauptmann, Schneider, Chen & Henkel, pages 192-194. Displacement ellipsoids are shown at the 50% probability level.

• cif-access (metal-organic compounds)
• cif-access (organic compounds)
• inorganic compounds
• metal-organic compounds
• organic compounds

cif-access (metal-organic compounds)

 

Potassium 2,4-dichloro-6-nitrophenolate

A. D. Vasiliev and L. A. Solovyov

Synopsis: In the crystal structure of the the title compound, each K⁺ ion is coordinated to five planar 2,4-dichloro-6-nitrophenolate anions through the O atoms. All the O atoms are involved in the sixfold coordination of potassium.

Formula: K⁺.C₆H₂Cl₂NO₃^-

 

[N,N'-Bis(salicylidene)ethylenediamine](isothiocyanato)oxovanadium(V)

M. Tsuchimoto and S. Ohba

Synopsis: The title compound, [VO(salen)(NCS)], was prepared by the reaction of [VO(salen)]NO₃ with KSCN. The structure was determined in order to observe the coordination of an isothiocyanate ion trans to an oxo O atom. There are two independent complex molecules in the crystal and they have similar distorted octahedral coordination geometries, with V-NCS distances of 2.218(6) and 2.300(5)Å.

Formula: [VO(C₁₆H₁₄N₂O₂)(NCS)]

cif-access (organic compounds)

 

2-Hydroxy-3,4-dimethoxy-2-methyl-1,2,6,7,10,11-hexahydro-9H-cyclopenta[jk]pyrrolo[2,1-b][3]benzazepin-1-one

S. Zhong, Y. Deng, K. Yu, J. Zhu, A. Mi, Y. Jiang and G. Zhang

Synopsis: The single-crystal structure of the novel title compound, an analogue of the alkaloid hainanensine which has significant antitumor activity, was determined by X-ray structure analysis. nobreak Hydrogen bonds connect the molecules in pairs.

Formula: C₁₈H₂₁NO₄

 

Phenathridinium hydrogenselenate monohydrate

M. Slouf and I. Cisarova

Synopsis: The crystal structure of phenathridinium hydrogenselenate monohydrate has been determined by single-crystal X-ray diffraction. The title compound was characterized using IR spectroscopy, powder diffraction and differential scanning calorimetry. No indication of unusual dielectric properties was found.

Formula: C₁₃H₁₀N⁺.HSeO₄^-.H₂O

 

Acetic acid at 40K

R. Boese, D. Bläser, R. Latz and A. Bäumen

Synopsis: The structure of the title compound was determined previously by Jones & Templeton [Acta Cryst. (1958), 11, 484] at T = 278 K using the Weissenberg technique, and twice by Nahringbauer [Acta Chem. Scand. (1970), 24, 453-462] at T = 278 and 93 K. The present redetermination at T = 40 K provides data of higher precision, reflected in s.u.'s which are about one third those of Nahringbauer.

Formula: C₂H₄O₂

 

Redetermination of 2-propenoic acid at 125K

R. Boese, D. Bläser, I. Steller, R. Latz and A. Bäumen

Synopsis: The title compound belongs to the family of ,-unsaturated carboxylic acids having a Z conformation. The packing is characterized by layers of O-HO hydrogen-bonded dimers.

Formula: C₃H₄O₂

 

Ethyl 7-oxo-3-(4-tolyl)-4,5,6,6a,7,8-hexahydro-3H-cyclopenta[b][1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate and ethyl 3-(4-chlorophenyl)-8-methyl-7-oxo-4,5,6,6a,7,8-hexahydro-3H-cyclopenta[b][1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate

A. Aatif, A. Baouid, A. Hasnaoui, A. Benharref, E. H. Alilou and M. Pierrot

Synopsis: The condensation reaction of 1,5-benzodiazepin-2-one with ethyl hydrazono--bromoglyoxylate in the presence of triethylamine is peri and regioselective, as indicated by the structures of the title cycloadducts. Moreover, these structures indicate that the dipole addition occurs in a unique way on the C=N double bond.

Formula: C₂₃H₂₄N₄O₃ and C₂₃H₂₆ClN₄O₃

 

(+)-(1R,5S,6R)-1-[3-(9,9-Dimethyl-4,4-dioxo-4⁶-thiatricyclo[6.1.1.0^2,6]dec-2-en-5-yl)-2-tert-butyldimethylsilyloxy-4,6-dimethoxyphenyl]-3-methylbutan-1-one methyl tert-butyl ethersolvate at 133K

J. W. Bats, B. Berger, M. Gerlach and M. Reggelin

Synopsis: The absolute configuration of the title compound has been determined. The structure contains two independent molecules with very similar conformations. Torsion angles about corresponding bonds differ by less than 10°. The solvent molecule is not involved in short intermolecular contacts.

Formula: C₃₀H₄₆O₆SSi.0.5C₅H₁₂O

 

9-Hydroxy-4-methyl-9,10-dihydrobenzo[h]coumarin

K. Chinnakali, H.-K. Fun, K. Sriraghavan and V. T. Ramakrishnan

Synopsis: Coumarin derivatives are used as antifungal compounds, anticoagulants and laser dyes. In the title compound, the dihydrobenzene ring adopts a half-chair conformation and the hydroxyl group is involved in an O-HO hydrogen bond. The inversion-related molecules are stacked 3.446 (4) Å apart along the c axis.

Formula: C₁₄H₁₂O₃

 

3,4-Bis(2-chlorophenyl)-1,2,4-1H-triazole-5(4H)-thione

K. Chinnakali, H.-K. Fun, A. Senthilvelan and V. T. Ramakrishnan

Synopsis: In the title compound, one of the two chlorophenyl rings is disordered with the two different orientations nearly related by a 180° rotation around its bond with the triazole ring. The planar triazole ring makes dihedral angles of 81.1(2) and 78.4(4)° with the two phenyl rings. Around the inversion centre, the molecules exist as an N-H hydrogen-bonded dimer.

Formula: C₁₄H₉Cl₂N₃S

 

(E)-1,2-Bis(2-chlorocyclopentenyl)ethene

S. Gupta, J. K. Ray, K. Chinnakali and H.-K. Fun

Synopsis: In the title compound, the C=C double bond exists in an E configuration. The cyclopentenyl ring adopts a flattened envelope conformation. In the solid state, the molecules are stacked along the a axis.

Formula: C₁₂H₁₄Cl₂

 

2,4,6-Triiodo-1,3,5-tris(tert-butyldimethylsilyloxymethyl)benzene

M. S. Løiten, C. Gløgård, B. Dalhus, B. Fjartoft and J. Klaveness

Synopsis: The title compound has two crystallographically independent molecules in the asymmetric unit. In molecule B, all three tert-butyldimethylsilyloxymethyl side chains are positioned on the same side of the aromatic ring plane, but only two of them are on the same side in molecule A.

Formula: C₂₇H₅₁I₃O₃Si₃

 

Two 3-substituted 5-nitroindoles

J. G. Garcia, D. R. Billodeaux and F. R. Fronczek

Synopsis: 3-(3-Bromopropyl)-5-nitro-1H-indole, C₁₁H₁₁BrN₂O₂, and 3-(3-hydroxypropyl)-5-nitro-1H-indole, C₁₁H₁₂N₂O₃, both have their propyl subunits in the synclinal-synclinal conformation. Bond distances to the terminal substituent on the propyl group are: Br-C 1.955(2) and O-C 1.428(2)Å.

Formula: C₁₁H₁₁BrN₂O₂ and C₁₁H₁₂N₂O₃

inorganic compounds

 

Layer structure of (NH₄)CoPO₄

O. V. Yakubovich, O. V. Karimova, O. V. Dimitrova and W. Massa

Synopsis: Ammonium cobalt orthophosphate hydrate, a synthetic analogue of the ineral niahite, forms two-dimensional four-connected nets of [CoO₆] octahedra sharing vertices. Each square mesh is capped by [PO₄] tetrahedra sharing an edge and a vertex.

Formula: (NH₄)CoPO₄.H₂O

 

Ba₃Mn₂O₈ determined from neutron powder diffraction

M. T. Weller and S. J. Skinner

Synopsis: The structure of Ba₃Mn₂O₈ has been refined using powder neutron diffraction. It consists of MnO₄^3- tetrahedra separated by barium ions in six- and 12-fold coordination.

Formula: Ba₃Mn₂O₈

 

NH₄VO(NH₃)PO₄

D. Fratzky, H. Worzala, Th. Goetze and M. Meisel

Synopsis: A synthetic route to single crystals of monoclinic NH₄VO(NH₃)PO₄ has been found. The results of the single-crystal structure analysis are discussed.

Formula: NH₄VO(NH₃)PO₄

metal-organic compounds

 

Aqua(5,6-dimethyl-1,10-phenanthroline-N,N')(malonato-O,O')copper(II) hydrate

L. Gasque, R. Moreno-Esparza, E. Mollins, J. L. Briansó-Penalva, L. Ruiz-Ramírez and G. Medina-Dickinson

Formula: [Cu(C₃H₂O₄)(C₁₄H₁₂N₂)(H₂O)].H₂O

 

(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraene-N,N',N'',N''')nickel(II) diperchlorate

J. Gómez-Lara, E. V. Basiuk, V. A. Basiuk and S. Hernández-Ortega

Formula: [Ni(C₁₆H₂₈N₄)](ClO₄)₂

 

Cubane tetrameric complexes of copper(I) chloride and bromide with triphenyl phosphite

R. D. Pike, W. H. Starnes Jnr and G. B. Carpenter

Formula: [Cu₄Cl₄(C₁₈H₁₅O₃P)₄] and [Cu₄Br₄(C₁₈H₁₅O₃P)₄]

 

-[1,1'-(1,2-Ethanediyl)bis(1H-1,2,4-triazole)]-N⁴:N^4'-bis{bis[1,1,1-trifluoro-3-(2-thenoyl)acetonato-O,O']copper(II)

B. Li, J. Zou, C. Duan, Y. Liu, X. Wei and Z. Xu

Formula: [Cu₂(C₈H₄F₃O₂S)₄(C₆H₈N₆)]

 

cis-Bis(2-amino-1,3-benzothiazole-N³)bis(formato-O,O')copper(II)

L. Sieron and M. Bukowska-Strzyzewska

Formula: [Cu(CHO₂)₂(C₇H₆N₂S)₂]

 

Redetermination of (diazoaminobenzene)copper(I) at 150K

L. R. Falvello, E. P. Urriolabeitia, U. Mukhopadhyay and D. Ray

Formula: [Cu₂(C₁₂H₁₀N₃)₂]

 

Trichloro[methylenebis(diphenylphosphine oxide-O)]antimony(III)

I. A. Razak, H.-K. Fun, B. M. Yamin, K. Chinnakali, H. Zakaria and N. B. Ismail

Formula: [SbCl₃(C₂₅H₂₂O₂P₂)]

 

A binuclear cadmium(II) complex: bis[bis(N,N-diisopropyldithiocarbamato)cadmium(II)]

F.-F. Jian, Z.-X. Wang, H.-K. Fun, Z.-P. Bai and X.-Z. You

Formula: [Cd₂(C₇H₁₄NS₂)₄]

 

trans-Diaquabis(nicotinamide-N)bis(salicylato-O)copper(II)

N. Petrovcic, B. Kozlevcar, L. Golic, I. Leban and P. Segedin

Formula: [Cu(C₇H₅O₃)₂(C₆H₆N₂O)₂(H₂O)₂]

 

Pentaaqua(chelidonato-O⁴)copper(II) monohydrate

L. Manojlovic-Muir, K. W. Muir, R. A. Campbell, J. E. McKendrick and D. J. Robins

Formula: [Cu(C₇H₂O₆)(H₂O)₅].H₂O

 

catena-Poly[[[bis(1,3-diaminopropane-N,N')nickel(II)]--(4,4'-bipyridine-N:N')] diperchlorate]

Y.-X. Tong, M.-L. Tong, X.-L. Yu and X.-M. Chen

Formula: [Ni(C₃H₁₀N₂)₂(C₁₀H₈N₂)](ClO₄)₂

 

Tricarbonyl[1,1,1-tris(dimethylphosphinomethyl)ethane]chromium(0), -molybdenum(0) and -tungsten(0) complexes

T. Suzuki, T. Imamura and S. Kaizaki

Formula: [Cr(C₁₁H₂₇P₃)(CO)₃], [Mo(C₁₁H₂₇P₃)(CO)₃] and [W(C₁₁H₂₇P₃)(CO)₃]

 

Aquabis(2,2'-bipyridine-N,N')(perchlorato-O)manganese(II) perchlorate

Y. Rodríguez-Martín, J. González-Platas and C. Ruiz-Pérez

Formula: [Mn(ClO₄)(C₁₀H₈N₂)₂(H₂O)]ClO₄

 

A dichloropalladium(II) complex with a mixed-donor bidentate ligand: dichloro[2-(diphenylphosphino)-1-(methylthio)ethane-P,S]palladium(II)

A. S. Abu-Surrah, K. Lappalainen, M. Klinga, M. Leskelä, H. A. Hodali and B. Rieger

Formula: [PdCl₂(C₁₅H₁₇PS)]

 

Bis(tetramethylammonium) tetra-₃-sulfido-tetrakis[(2,2-dimethylpropanethiolato-S)iron]: a heterocubane complex anion with crystallographically imposed 2m symmetry

R. Hauptmann, J. Schneider, M. Köckerling and G. Henkel

Formula: (C₄H₁₂N)₂[Fe₄S₄(C₅H₁₁S)₄]

 

Tris(tetraethylammonium) tetra-₃-selenido-tetrakis[(thiophenolato-S)iron]

R. Hauptmann, J. Schneider, C. Chen and G. Henkel

Formula: (C₈H₂₀N)₃[Fe₄Se₄(C₆H₅S)₄]

 

Sodium copper(II) trimesate, [NaCu{C₆H₃(COO)₃}(H₂O)₄].2H₂O, a double-sheet coordination polymer with bridging aqua ligands

S. S. Y. Chui, A. Siu and I. D. Williams

Formula: [NaCu(C₉H₃O₆)(H₂O)₄].2H₂O

 

The homoleptic lithium complex [Li(CH₃CN)₄]ClO₄

Y. Yokota, V. G. Young Jnr and J. G. Verkade

Formula: [Li(CH₃CN)₄]ClO₄

 

Samarium 3,5-dinitrobenzoate dihydrate

C. Arici, D. Ülkü, M. N. Tahir and C. Ünaleroglu

Formula: [Sm₂(C₇H₃N₂O₆)₆(H₂O)₄].2H₂O

 

Tricarbonyl[(6a,7,8,9,10,10a-)-3,3-diphenyl-3H-benzo[f]chromene]chromium

P. Hannesschlager, P. Brun and G. Pèpe

Formula: [Cr(C₂₅H₁₈O)(CO)₃]

organic compounds

 

Hydrogen bonding in 4,4',6,6'-tetramethylbiphenyl-2,2'-dicarboxylic acid

A. J. Dobson and R. E. Gerkin

Formula: C₁₈H₁₈O₄

 

Hydrogen bonding in 4-aminohippuric acid

A. J. Dobson and R. E. Gerkin

Formula: C₉H₁₀N₂O₃

 

Hydrogen bonding in (2R,3R)-(+)-2,3-dimethoxybutanedioic acid [(+)-tartaric acid dimethyl ether]

R. E. Gerkin

Formula: C₆H₁₀O₆

 

3-(3-Indolyl)acrylamide

L. Suescun, R. A. Mariezcurrena, A. W. Mombrú, D. Davyt and E. Manta

Formula: C₁₁H₁₀N₂O

 

Taraxerone

M. Parvez, W. Gul, M. Yousaf, M. I. Choudhary, Atta-ur-Rahman and M. R. Khan

Formula: C₃₀H₄₈O

 

Flemiculosin, a novel chalcone

K. Bhattacharyya, S. K. Mazumdar, G. Bocelli, A. Cantoni, A. B. Ray, P. Neogi and G. Mazumdar

Formula: C₂₅H₂₄O₄

 

(S)-2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid hydrate

N. Okabe and Y. Adachi

Formula: C₆H₈N₂O₃.H₂O

 

A 1:1 complex of 4-nitropyridine N-oxide and 3-hydroxybenzoic acid

R. Moreno-Fuquen, J. Valderrama-Naranjo and A. M. Montaño

Formula: C₅H₄N₂O₃.C₇H₆O₃

 

1-(tert-Butyl)-3-(2-pyridyl)thiourea

O. Angelova, K. Kossev and V. Atanasov

Formula: C₁₀H₁₅N₃S

 

Three 3-arylsulfonyl-1,3-oxazolidines

M. Bolte, S. Monz and K. Wagner

Formula: C₂₈H₃₃NO₄S, C₂₉H₃₃NO₆S and C₂₈H₂₇NO₅S

 

cis-1,2,3,6-Tetrahydrophthalic anhydride at 173K

M. Bolte and C. Bauch

Formula: C₈H₈O₃

 

^8,9-Decarboxyfibleucin from Fibraurea chloroleuca Miers

N. A. Bakhari, S. T. Wah, K. Chinnakali, H.-K. Fun and I. A. Razak

Formula: C₁₉H₂₀O₄

 

1,4-Bis[4-(1-pyridinium)styryl]benzene ditosylate

G. R. Clark, W. A. Denny and C. J. Squire

Formula: C₃₂H₂₆N₂²⁺.2C₇H₇O₃S^-

 

Two new compounds by reaction of taurolidine with methylene glycol

A. R. Kennedy, G. G. Skellern, R. W. Pfirrmann, G. A. Smail, N. Shankland and A. J. Florence

Formula: C₅H₁₀N₂O₃S and C₁₂H₂₄N₆O₆S₃

 

para-Acetoxyacetanilide

S. Finnie, A. R. Kennedy, K. V. R. Prasad, R. I. Ristic, D. B. Sheen and J. N. Sherwood

Formula: C₁₀H₁₁NO₃

 

[2,3:5,6]Dibenzo[2.2.2]octa-2,5,7-triene (C2/c) and [2,3:5,6]dibenzo[2.2.2]octa-2,5-diene

L. Burrows, J. Masnovi and R. J. Baker

Formula: C₁₆H₁₂ and C₁₆H₁₄

 

Two (Z)-3-aryl(alkyl)ideneisoindolin-1-ones

N. G. Kundu, M. W. Khan, S. Guha and A. K. Mukherjee

Formula: C₁₆H₁₃NO₂ and C₁₉H₁₉NO₂

 

2-tert-Butoxycarbonylamino-2-isopropyl-4-pentenamide, a new conformationally restricted ,-dialkylglycine derivative

R. Badorrey, C. Cativiela, M. D. Díaz-de-Villegas, J. A. Gálvez and Y. Lapeña

Formula: C₁₃H₂₄N₂O₃

 

2,5-Dichloro-1-(p-chlorobenzyl)-1H-benzimidazole

E. Kendi, S. Özbey and H. Göker

Formula: C₁₄H₉Cl₃N₂

 

4-Chloro-2-[2-(dimethylamino)ethylaminomethyl]phenol and 2-[2-(dimethylamino)ethylaminomethyl]-6-methoxyphenol

L. E. Khoo, H. J. Hu and A. Hazell

Formula: C₁₁H₁₇ClN₂O and C₁₂H₂₀N₂O₂

 

2,5,8-Trioxa-16,20-diazatricyclo[20.4.0.0^9,14]hexacosa-9,11,13,15,20,22,24,26-octaene

T. Hökelek, Z. Kiliç and S. Bilge

Formula: C₂₁H₂₄N₂O₃

 

Tetrabenzo-24-crown-8

J. C. Bryan, G. J. Bunick and R. A. Sachleben

Formula: C₃₂H₃₂O₈

 

4-Heptamethyleneimino-7-nitrobenzo-2-oxa-1,3-diazole

S. Saha and A. Samanta

Formula: C₁₃H₁₆N₄O₃

 

A 1-alkylated pteridine, C₁₅H₁₉ClN₆O₃

M. Helliwell, A. Dinsmore, C. D. Garner and J. A. Joule

Formula: C₁₅H₁₉ClN₆O₃

 

N-(p-Chlorobenzoyl)-N-methylaniline

M. P. Martínez-Alcázar, I. Fonseca, F. H. Cano and J. G. Rodríguez

Formula: C₁₅H₁₄ClNO

 

2-Salicylideneamino-4,5-bis(2-furyl)furan-3-carbonitrile

A. Elmali, M. Kabak and Y. Elerman

Formula: C₂₀H₁₂N₂O₄

 

Ethyl mustard oil sulfide hydrochloride

J. Beck and J. Walter

Formula: C₆H₁₁N₂S₃⁺.Cl^-

 

1,2:5,6-Di-O-isopropylidene--D-glucofuranosyl (S)-cyclohexanesulfinate

C. Alayrac, J.-F. Saint-Clair, M. Lemarié, P. Metzner and M.-T. Averbuch-Pouchot

Formula: C₁₈H₃₀O₇S

 

A 2:1 co-crystal of 5-(2-pyridyl)-1H-1,2,4-triazole and 1,4-dihydroxybenzene

M. Nieuwenhuyzen, R. Keirse, B. Shaw and J. G. Vos

Formula: 2C₇H₆N₄.C₆H₆O₂

 

Isoavarol diacetate

S. G. Ilyin, L. K. Shubina, V. A. Stonik and M. Yu. Antipin

Formula: C₂₅H₃₄O₄

 

2-Benzyl-2-hydroxycyclohexanone

K. J. McCullough, I. Perner and G. M. Rosair

Formula: C₁₃H₁₆O₂

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