Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 9 (September 2013)


Special issue on Scorpionates

Guest Editor: Glenn P. A. Yap (Department of Chemistry & Biochemistry, University of Delaware, USA)

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[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: For details of the cover image for this special issue on Scorpionates, see the Editorial by Guest Editor Glenn P. A. Yap [Acta Cryst. (2013), C69, 937-938].

editorial


 

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Acta Cryst. (2013). C69, 937-938  [ doi:10.1107/S0108270113019902 ]

A brief history of scorpionates

G. P. A. Yap

Synopsis: Editorial

Online 23 August 2013


scorpionates


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Acta Cryst. (2013). C69, 939-942  [ doi:10.1107/S0108270113015953 ]

A tris(pyrazolyl)borate rhodium phosphite complex that undergoes an Arbusov-like rearrangement

Y. Jiao, W. W. Brennessel and W. D. Jones

Synopsis: In the presence of difluoromethane in pentane solvent, the scorpionate complex Tp'Rh[P(OMe)3](Me)H loses methane to give a product in which the phosphine O-Me bond is cleaved.

Formula: [Rh2(CH3)2(C2H6O3P)2(C15H22BN6)2]

Online 3 August 2013


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Acta Cryst. (2013). C69, 943-946  [ doi:10.1107/S0108270113015965 ]

[Bis(3,5-diisopropylpyrazol-1-yl-[kappa]N2)dihydroborato](triphenylphos­phane-[kappa]P)copper(I)

K. Fujisawa, N. Noguchi, Y. Noguchi and N. Lehnert

Synopsis: The title triphenylphosphane copper(I) complex, incorporating a bis(3,5-diisopropylpyrazol-1-yl)dihydroborate scorpionate ligand, was characterized by X-ray crystallographic analysis. The electron density of the CuI ion is discussed and compared to a series of analogous triphenylphosphane complexes.

Formula: [Cu(C18H32BN4)(C18H15P)]

Online 3 August 2013


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Acta Cryst. (2013). C69, 947-953  [ doi:10.1107/S0108270113015898 ]

Improved syntheses, and structural and electronic characterization of carboxamide-substituted TpCONHPh,Me and TpCONHt-Bu,Me ligands

E. R. Sirianni, G. P. A. Yap, E. S. Akturk and K. H. Theopold

Synopsis: Improved syntheses and electronic characterization of carboxamide-substituted tris(pyrazol­yl)borate ligands are reported. Their TlI salts and the CuI carbonyl complexes have been prepared and are compared with alkyl-substituted tris(pyrazolyl)borate ligands.

Formula: [Tl(C33H31BN9O3)], [Tl(C27H43BN9O3)], [Cu(C33H31BN9O3)(CO)]·3C4H8O and [Cu(C27H43BN9O3)(CO)]·0.5C4H8O

Online 3 August 2013


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Acta Cryst. (2013). C69, 954-958  [ doi:10.1107/S0108270113016636 ]

Tris(pyrazol­yl)methane and 1,8-naph­thal­imide-functionalized dialkynylgold(I) anionic complexes

D. L. Reger, M. D. Smith and R. F. Semeniuc

Synopsis: Complexes of the linear C[triple bond]C-Au-C[triple bond]C unit functionalized with tris­(pyrazol­yl)methane and 1,8-naphthalimide groups have been prepared and structurally characterized.

Formula: (C16H28N)[Au(C14H13N6O)2] and (C12H28N)[Au2(C15H8NO2)3]·2CDCl3

Online 3 August 2013


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Acta Cryst. (2013). C69, 959-962  [ doi:10.1107/S0108270113016612 ]

Thallium(I) complexes of fluorinated bis- and tris(pyrazolyl)borate ligands: [H2B{3,5-(CF3)2pz}2]Tl and [HB{3,5-(CF3)2pz}3]Tl

H. V. R. Dias and J. Thankamani

Synopsis: [H2B{3,5-(CF3)2pz}2]Tl has a two coordinate thallium atom with a bent geometry and boat-shaped bis(pyrazolyl)borate ligand. The related tris(pyrazolyl)borate analogue [HB{3,5-(CF3)2pz}3]Tl has a trigonal pyramidal thallium atom.

Formula: [Tl(C10H4BF12N4)] and [Tl(C15H4BF18N6)]

Online 3 August 2013


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Acta Cryst. (2013). C69, 963-967  [ doi:10.1107/S0108270113016648 ]

Gallium hydride and monovalent indium compounds that feature tris­(pyrazol­yl)hydro­borate ligands

K. Yurkerwich, Y. Rong and G. Parkin

Synopsis: Tris(pyrazolyl)hydroborate ligation has been used to isolate trivalent gallium hydride and monovalent indium complexes, namely {[TpBut,Me]GaH}[GaCl4], [TpMe2]In and [TpBut,Me]In, which have been structurally characterized by single-crystal X-ray diffraction.

Formula: [In(C15H22BN6)], [In(C24H40BN6)] and [Ga(C24H40BN6)H][GaCl4]

Online 3 August 2013


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Acta Cryst. (2013). C69, 968-971  [ doi:10.1107/S0108270113017022 ]

Cobalt azide complexes with a tris(carbene)borate ligand scaffold

J. J. Scepaniak, C. G. Margarit, R. P. Bontchev and J. M. Smith

Synopsis: One electron oxidation of a four-coordinate tris(carbene)borate cobalt(II) azide complex yields a five-coordinate cobalt(III) bis(azide).

Formula: [Co(C27H38BN6)(N3)] and [Co(C27H38BN6)(N3)2]

Online 3 August 2013


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Acta Cryst. (2013). C69, 972-976  [ doi:10.1107/S0108270113018969 ]

A tris­(pyrazol-1-yl)methane bearing carb­oxy­lic acid groups at position 4: {1-[bis­(4-carb­oxy-3,5-dimethyl-1H-pyrazol-1-yl)meth­yl]-3,5-dimethyl-1H-pyrazole-4-carboxyl­ato}sodium dihydrate

I. Alkorta, J. Elguero, M. Á. García, C. López, R. M. Claramunt, G. A. Andrade and G. P. A. Yap

Synopsis: A low-resolution X-ray mol­ecular study shows that the title compound displays scorpionate character, and resolves apparent ambiguities between solution and solid-state NMR spectroscopies.

Formula: [Na(C19H21N6O6)]·2H2O

Online 3 August 2013


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Acta Cryst. (2013). C69, 977-980  [ doi:10.1107/S0108270113020192 ]

(N,N-Di­ethyl­dithio­carbamato)[tris­(3,5-di­methyl­pyrazol-1-yl)hydro­borato]copper(II): a new copper(II) di­thio­carbamate compound with the classic TpMe2 scorpionate

L. M. C. Cañada, G. P. A. Yap and P. J. Y. Lim

Synopsis: This new complex using the classic TpMe2 scorpionate, (TpMe2)Cu(S2CNEt2), is relevant to blue copper protein models and to Cu extraction from waste treatment and mine-tailing leachate. The IR and UV-Vis spectra are consistent with the crystal structure.

Formula: [Cu(C5H10NS2)(C15H22BN6)]

Online 3 August 2013


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Acta Cryst. (2013). C69, 981-985  [ doi:10.1107/S0108270113021148 ]

Heteroscorpionate complexes based on bis­(3,5-di-tert-butyl­pyrazol-1-yl)di­thio­acetate

S. Tampier and N. Burzlaff

Synopsis: The heteroscorpionate bis­(3,5-di-tert-butyl­pyrazol-1-yl)di­thio­acetate ligand has been synthesised by reacting bis­(3,5-di-tert-butyl­pyrazol-1-yl)methane with n-BuLi and CS2. A zinc chloride complex bearing this ligand exhibits [kappa]3N,N',S-coordination and resembles the active site of zinc-containing peptide de­formyl­ases (PDFs).

Formula: [Li(C24H39N4S2)(C4H8O)]·C4H8O and [Zn(C24H39N4S2)Cl]

Online 21 August 2013


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Acta Cryst. (2013). C69, 986-989  [ doi:10.1107/S0108270113021677 ]

{Tris[3-(adamantan-1-yl)-5-iso­propyl­pyrazol-1-yl-[kappa]N2]hydro­borato}thallium(I): the scorpionate with the most bulk?

K. Fujisawa and H. Takisawa

Synopsis: A comparison is made of the thallium(I) complex of the `most hindered' tris­(3-adamantyl-5-iso­propyl­pyrazol-1-yl)hydro­borate ligand and that of the `super-hindered' tris­(7-tert-butyl­indazol-2-yl)hydro­borate ligand

Formula: [Tl(C48H70BN6)]

Online 22 August 2013


inorganic compounds


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Acta Cryst. (2013). C69, 990-994  [ doi:10.1107/S0108270113020027 ]

On the (non-)existence of Tutton salts with formula types [M(H2O)6](ClO4)2(H2O)2 and Na2M(SO4)2(H2O)6 (M is a first-row transition metal)

M. Weil

Synopsis: Rerefinements based on the original data as well as crystal-chemical considerations make it most likely that the reported Tutton salts with formula types [M(H2O)6](ClO4)2(H2O)2 and Na2M(SO4)2(H2O)6 (M is a first row transition metal) do not exist.

Formula: (NH4)2Cu(SO4)2(H2O)6 and [(NH4)1.176K0.824]Cu(SO4)2(H2O)6

Online 10 August 2013


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Acta Cryst. (2013). C69, 995-1001  [ doi:10.1107/S0108270113020921 ]

The tetra­germanates A2Ge4O9 (A = Na, K and Rb)

G. J. Redhammer and G. Tippelt

Synopsis: The crystal structures of three alkali tetra­germanates A2Ge4O9 (A = Na, K and Rb) are trigonal (space group P\overline{3}c1). The main building units are a three-membered ring of tetra­hedra, oriented within the (001) plane and forming tetra­hedral sheets. These sheets are connected to each other by two different regular isolated GeO6 octa­hedra via corner-sharing to build up a tetra­hedral-octa­hedral framework.

Formula: Na2Ge4O9, K2Ge4O9 and Rb2Ge4O9

Online 14 August 2013


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Acta Cryst. (2013). C69, 1002-1005  [ doi:10.1107/S0108270113021367 ]

Structural reinvestigation of the photoluminescent complex [NdCl2(H2O)6]Cl

K.-Y. Hsieh, E.-E. Bendeif, S. Pillet, A. Doudouh, D. Schaniel and T. Woike

Synopsis: The structural study of the title compound is based on low-temperature data and the calculated PDF has been used for local structural analysis. The crystal structure is characterized by a network of [NdCl2(H2O)6]+ cations with distorted square-anti­prism geometry, connected by O-H...Cl inter­molecular inter­actions.

Formula: [NdCl2(H2O)6]Cl

Online 15 August 2013


metal-organic compounds


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Acta Cryst. (2013). C69, 1006-1009  [ doi:10.1107/S0108270113019999 ]

A one-dimensional coordination polymer of 5-(pyridin-2-yl)-3,3'-bi(4H-1,2,4-triazole) with Cd(NO3)2

W.-Z. Mao and J. Chen

Synopsis: Single-crystal structural analysis reveals that the title complex is a one-dimensional polymeric chain, which is further extended to a three-dimensional supra­molecular network via a combination of hydrogen-bonding and aromatic stacking inter­actions.

Formula: [Cd(C9H6N7)(NO3)(CH4O)]

Online 3 August 2013


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Acta Cryst. (2013). C69, 1010-1012  [ doi:10.1107/S0108270113018350 ]

(Acetyl­acetonato-[kappa]2O,O')(2,2'-bi­pyridine-[kappa]2N,N')iodido­copper(II): a compound with two mol­ecules in the asymmetric unit due to different [pi]-[pi] inter­actions

L. Diniz, S. Carvalho, R. H. U. Borges and B. L. Rodrigues

Synopsis: The title compound crystallizes in the space group P\overline{1} with Z = 4. The crystal is stabilized by [pi]-[pi] inter­actions and weak C-H...I inter­actions. Different inter­molecular inter­actions distinguish the two independent mol­ecules of the asymmetric unit.

Formula: [Cu(C5H7O2)I(C10H8N2)]

Online 3 August 2013


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Acta Cryst. (2013). C69, 1013-1016  [ doi:10.1107/S0108270113020209 ]

Inter­molecular iodine-iodine inter­actions in bis­(pyridine-3-carboxyl­ato)[tetra­kis­(4-iodo­phenyl)­porphyrin­ato]tin(IV) and bis­(pyrimidine-5-carboxyl­ato)[tetra­kis­(4-iodo­phenyl)­porphyrin­ato]tin(IV)

H. M. Titi, R. Patra and I. Goldberg

Synopsis: Six-coordinate tin-tetra(4-iodophenyl)porphyrins self-assemble into halogen-bonded tetragonal networks, exhibiting a unique rectangular pattern of interporphyrin I...I interactions.

Formula: [Sn(C44H24I4N4)(C6H4NO2)2]·1.5C3H7NO and [Sn(C44H24I4N4)(C5H3N2O2)2]·1.5C3H7NO

Online 3 August 2013


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Acta Cryst. (2013). C69, 1017-1021  [ doi:10.1107/S0108270113019963 ]

One-dimensional CuI and AgI ladder-like coordination polymers supported by 2-ethyl-1-(pyridin-3-ylmeth­yl)-1H-benzimidazole

L. Gui, G. Liang, H. Zou and Z. Hou

Synopsis: In CuI and AgI ladder-like coordination polymers, two metal ions are linked by two 2-ethyl-1-(pyridin-3-ylmeth­yl)-1H-benzimidazole ligands (bep) to form a centrosymmetric 18-membered M2(bep)2 metallacycle, while adjacent M2(bep)2 metallacycles are further inter­linked by another two bep ligands resulting in a ladder-like array.

Formula: [Cu(C15H15N3)2]BF4·C2H3N and [Ag(C15H15N3)2]ClO4·CH4O

Online 7 August 2013


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Acta Cryst. (2013). C69, 1022-1025  [ doi:10.1107/S010827011302012X ]

A three-dimensional polycatenation framework: catena-poly[[di­aqua­bis­(4-{4-[4-(pyridin-4-yl)phen­oxy]phenyl}pyridine)­nickel(II)]-[mu]2-naphthalene-2,6-di­carboxyl­ato]

C.-L. Guo, X.-Q. Yao, Y.-Q. Cheng and Y. Liu

Synopsis: The structure of a nickel compound with a three-dimensional polycatenation framework formed by intermolecular hydrogen bonds and interlocking interactions is reported.

Formula: [Ni(C12H6O4)(C22H16N2O)2(H2O)2]

Online 7 August 2013


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Acta Cryst. (2013). C69, 1026-1029  [ doi:10.1107/S0108270113022075 ]

A three-dimensional Cu-Na heteronuclear coordination polymer based on iminodi­acetic acid

Y.-H. Wang, R.-F. Song and F. Jiang

Synopsis: In a novel Cu-Na heteronuclear three-dimensional coordination polymer, the carboxyl­ate groups of iminodi­acetate (ida) ligands act as bridges and connect [Cu(ida)] and [Cu(ida)2] building blocks in a 2:1 ratio, forming two-dimensional arrays. These layers are inter­connected into a three-dimensional structure by sodium ions.

Formula: [Cu3Na2(C4H5NO4)4(H2O)2]

Online 14 August 2013


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Acta Cryst. (2013). C69, 1030-1033  [ doi:10.1107/S010827011302221X ]

A novel penta­coordinated cadmium compound: catena-poly[benzyl­triethyl­ammonium [[chlorido­cadmate(II)]-di-[mu]-chlorido]]

S.-W. Sun and L. Jin

Synopsis: The structure of a title novel one-dimensional ABX3-type organic-inorganic hybrid complex consists of benzyl­tri­ethyl­ammonium cations and one-dimensional anionic {[CdCl3]-}n chains, in which the CdII centres are in an unusual two-layer five-coordinated arrangement.

Formula: (C13H22N)[CdCl3]

Online 21 August 2013


organic compounds


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Acta Cryst. (2013). C69, 1034-1038  [ doi:10.1107/S0108270113019665 ]

Mol­ecular cocrystals of 5-(4-bromo­phenyl)-1,3,4-thia­diazol-2-amine: hydrogen bonding in the structures of the 1:1 adduct with 2-(naphthalen-2-yl­oxy)acetic acid and the salt with 3,5-di­nitro­benzoic acid

G. Smith and D. E. Lynch

Synopsis: The cocrystal of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine with 2-(naphthalen-2-yloxy)acetic acid is a 1:1 adduct, while with 3,5-dinitrobenzoic acid is a salt. In the adduct, hydrogen bonding gives a one-dimensional chain structure, and in the salt, a discrete centrosymmetric heterotetramer is formed

Formula: C8H6BrN3S·C12H10O3 and C8H7BrN3S+·C7H3N2O6-

Online 3 August 2013


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Acta Cryst. (2013). C69, 1039-1042  [ doi:10.1107/S0108270113020246 ]

(E)-3-tert-Butyl-4-(4-chloro­benz­yl)-N-(4-chloro­benzyl­idene)-1-phenyl-1H-pyrazol-5-amine: sheets built from [pi]-stacked hydrogen-bonded dimers

J. Quiroga, D. Pantoja, J. Cobo and C. Glidewell

Synopsis: An unexpected but high-yield reaction product forms sheets of [pi]-stacked hydrogen-bonded dimers.

Formula: C27H25Cl2N3

Online 3 August 2013


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Acta Cryst. (2013). C69, 1043-1046  [ doi:10.1107/S0108270113020465 ]

5,5'-Methyl­enebis[6-amino-3-methyl-2-methyl­sulfanylpyrimidin-4(3H)-one]: an unusual mol­ecular geometry within a hydrogen-bonded mol­ecular ribbon

J. Trilleras, J. Ramos, J. Cobo and C. Glidewell

Synopsis: The central C-C-C angle is 120.3 (2)° and the mol­ecules are linked by N-H...O hydrogen bonds into a ribbon containing edge-fused S(8) and R_{4}^{2}(8) rings.

Formula: C13H18N6O2S2

Online 3 August 2013


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Acta Cryst. (2013). C69, 1047-1050  [ doi:10.1107/S0108270113019021 ]

Methyl 4-O-[beta]-D-xylo­pyranosyl [beta]-D-manno­pyran­oside, a core disac­charide of an anti­freeze glycolipid

W. Zhang, A. G. Oliver, H. M. Vu, J. G. Duman and A. S. Serianni

Synopsis: Comparisons are made of the title compound to the inter­nal linkage conformations in the two crystallographic forms of the structurally related disaccharide, methyl [beta]-D-manno­pyranosyl-(1[rightwards arrow]4)-[beta]-D-xylo­pyran­oside).

Formula: C12H22O10

Online 7 August 2013


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Acta Cryst. (2013). C69, 1051-1054  [ doi:10.1107/S0108270113020647 ]

A study of the pyramidality index in tris­(2,4,6-triiso­propyl­phen­yl)phos­phonium perchlorate

R. T. Boeré and Y. Zhang

Synopsis: This is the most sterically congested tri­aryl­phospho­nium salt yet to be reported and has a `propeller' arrangement of the three 2,4,6-triiso­propyl­phenyl groups around the P atom, with the protonation site located along the mol­ecular threefold axis. There are short P...H contacts between the flanking isopropyl methine H atoms and the P atom.

Formula: C45H70P+·ClO4-

Online 7 August 2013


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Acta Cryst. (2013). C69, 1055-1061  [ doi:10.1107/S0108270113019823 ]

A new structure of a serotonin salt: comparison and conformational analysis of all known serotonin complexes

D. Rychkov, E. V. Boldyreva and N. A. Tumanov

Synopsis: Comparison of the newly determined serotonin salt, serotonin adipate, with previously known salts demonstrates that the conformation of the biologically active component can be modified by altering the counter-ion.

Formula: C10H13N2O+·C6H9O4-

Online 7 August 2013


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Acta Cryst. (2013). C69, 1062-1066  [ doi:10.1107/S0108270113013723 ]

A fused [3.3.0]-neoglycoside lactone derived from glucuronic acid

M. W. Schombs, R. A. Davis, J. C. Fettinger and J. Gervay-Hague

Synopsis: The crystal structure of bridged neoglycoside, 1-deoxy-1-[(methoxy)methylamino)]-2,5-di-O-triethylsilyl-[beta]-D-glucofuranurono-[gamma]-lactone revealed a 1T2-like conformation is preferred for the furanoid ring, while the [gamma]-lactone system adopts an E4 conformation. This structure supports the properties associated with the anomeric effect for furanosides.

Formula: C20H41NO6Si2

Online 7 August 2013


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Acta Cryst. (2013). C69, 1067-1069  [ doi:10.1107/S0108270113021914 ]

N-(L-2-Amino­penta­noyl)-L-phenyl­alanine dihydrate, a hydro­phobic dipeptide with a nonproteinogenic residue

C. H. Görbitz and V. N. Yadav

Synopsis: The title dipeptide has a nonproteinogenic N-terminal residue. The crystal structure is divided into distinct hydro­phobic and hydro­philic layers, the latter encompassing cocrystallized water mol­ecules connecting the charged N- and C-terminal groups.

Formula: C14H20N2O3·2H2O

Online 13 August 2013


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Acta Cryst. (2013). C69, 1070-1072  [ doi:10.1107/S0108270113022087 ]

2-[Anilino(di­phenyl­phosphoryl)methyl]phenol from a three-component Kabachnik-Fields reaction

M.-S. Wu, Q.-Q. Feng, G.-N. Li and D.-H. Wan

Synopsis: The title compound was synthesized in high yield by a three-component Kabachnik-Fields reaction. It precipitates as racemic crystals in which strong hydrogen bonds between the hy­droxy group and the P=O group of a neighbouring mol­ecule form one-dimensional heterochiral chains.

Formula: C25H22NO2P

Online 14 August 2013


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Acta Cryst. (2013). C69, 1073-1076  [ doi:10.1107/S0108270113022142 ]

3,4-Dimethyl-N-[1-(1H-pyrrol-2-yl)ethyl­idene]aniline and the 1-(1-thio­phen-2-yl) analogue

B.-Y. Su, J.-X. Wang, X. Liu and Q.-D. Li

Synopsis: Two basic heterocyclic imino structures display a planar backbone with similar features, but differ in the heterocyclic atoms located in the five-membered rings, i.e. N and S. In the pyrrole, centrosymmetric imino­pyrrole dimers are assembled by means of two inverted N-H...N hydrogen bonds and two inverted C-H...[pi] inter­actions. In the thio­phene, however, mol­ecules are linked by nonclassical C-H...N hydrogen bonds in which the mol­ecules play the roles of both hydrogen-bond donors and acceptors, resulting in one-dimensional supra­molecular chains.

Formula: C14H16N2 and C14H15NS

Online 17 August 2013


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Acta Cryst. (2013). C69, 1077-1080  [ doi:10.1107/S0108270113021082 ]

Reinvestigation of tricyclic a­cyclo­vir: characterization of a `proton-wire' model

M. Meepripruk and K. J. Haller

Synopsis: While the crystal structure of tricyclic acyclovir dihydrate containing an (H2O)8 solvent water molecule cluster has been described previously, the disorder was incompletely modeled. In this work, the disorder model is extended and includes disorder of one tricyclic acyclovir hydroxy group across an inversion centre, leading to characterization of a concerted chain of O-H...O hydrogen bonds constituting a `proton-wire' structure.

Formula: C11H13N5O3·2H2O

Online 21 August 2013


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Acta Cryst. (2013). C69, 1081-1084  [ doi:10.1107/S0108270113020908 ]

3,3'-[(1RS,3SR)-2-Oxocyclohexane-1,3-di­yl]bis­[(3RS,3'SR)-3-hy­droxy­indolin-2-one] dihydrate: organic layers of R22(8), R22(16) and R66(40) rings linked by tetra­meric water aggregates

D. Becerra, B. Insuasty, J. Cobo and C. Glidewell

Synopsis: Hydrogen-bonded sheets of organic mol­ecules are linked into a three-dimensional layer structure by cyclic centrosymmetric water tetra­mers.

Formula: C22H20N2O5·2H2O

Online 21 August 2013


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