Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 8 (August 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: A positive deformation density isosurface (0.009 e Å-3) for methyl (±)-(1S,2S,3R)-2-methyl-1,3-diphenylcyclo­propanecarboxylate, viewed in the plane of the ring. See Bacsa & Briones [Acta Cryst. (2013), C69, 910-914].

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Acta Cryst. (2013). C69, 803-807  [ doi:10.1107/S0108270113014789 ]

Absolute-structure reports

H. D. Flack

Synopsis: A detailed analysis of the reporting of absolute structure has been undertaken on all the non-centrosymmetric crystal structures published in Acta Crystallographica Section C between January 2011 and November 2012.

Online 9 July 2013


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Acta Cryst. (2013). C69, 808-810  [ doi:10.1107/S0108270113015114 ]

Avoiding problems with hydrogen misplacement in reporting crystal structures

I. Bernal and S. F. Watkins

Synopsis: Some reported structures fail to include all possible donor-acceptor close contacts, or to seek H-atom electron densities associated with apparent D-H...A trios. The relevant issues are illustrated with three published examples in the hope of slowing the proliferation of these problems, with the scientifically desirable goal of improving the accuracy of crystallographic models while also providing improved search keys for information retrieval.

Online 9 July 2013


metal-organic compounds


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Acta Cryst. (2013). C69, 811-814  [ doi:10.1107/S0108270113016557 ]

Bis{tris­[(1H-benzimidazol-3-ium-2-yl)methyl]amine} tetra­aqua­octa-[mu]2-chlorido-octa­chloridopenta­cadmate(II) monohydrate

C.-H. Yu, R.-Q. Zhu, Y. Jin, M.-L. Liu and L. Jin

Synopsis: The structure of the anion is a novel chloride-bridged penta­nuclear cluster. The five unique CdII centres have quite different coordination environments.

Formula: (C24H24N7)2[Cd5Cl16(H2O)4]·H2O

Online 9 September 2013


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Acta Cryst. (2013). C69, 815-818  [ doi:10.1107/S0108270113016491 ]

Poly[[[mu]-(1-aza­nium­yl­ethane-1,1-di­yl)bis­(hydrogen phosphon­ato)]sodium]: a powder X-ray diffraction study

M. Rukiah and T. Assaad

Synopsis: The central Na+ cation exhibits distorted octa­hedral coordination geometry involving two deprotonated O atoms, two hy­droxy O atoms and two double-bonded O atoms of the bis­phosphon­ate anion. Pairs of sodium-centred octa­hedra share edges and the pairs are in turn connected to each other by the biphosphon­ate anion to form a two-dimensional network parallel to the (001) plane.

Formula: [Na(C2H8NO6P2)]

Online 9 July 2013


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Acta Cryst. (2013). C69, 819-821  [ doi:10.1107/S0108270113017204 ]

A three-dimensional coordination polymer of 3-(3,5-di­carb­oxy­benzyl­oxy)benzoic acid with zinc

R. Patra and I. Goldberg

Synopsis: Reaction of a newly synthesized 3-(3,5-dicarboxybenzyloxy)benzoic acid ligand with zinc ions yielded a single-framework metal-organic coordination polymer (MOF) of attractive architecture.

Formula: [Zn2(C16H9O7)(OH)(C3H7NO)]

Online 9 July 2013


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Acta Cryst. (2013). C69, 822-825  [ doi:10.1107/S0108270113017356 ]

The supra­molecular structure of a cadmium complex with the new functionalized terpyridine ligand 4'-[4-(pyrimidin-5-yl)phen­yl]-2,2':6',2''-terpyridine (L1): aqua­(L1-[kappa]3N,N',N'')(nitrato-[kappa]2O,O')(nitrato-[kappa]O)cadmium(II) dihydrate

J. Granifo, R. Gaviño, E. Freire and R. Baggio

Synopsis: The coordinating properties of the novel ligand 4'-[4-(pyrimidin-5-yl)phenyl]-2,2':6',2''-terpyridine were tested by reacting it with cadmium(II) nitrate. The resulting title complex presents a supramolecular motif dominated by a significant number of [pi]-[pi] interactions involving all the aromatic rings.

Formula: [Cd(NO3)2(C25H17N5)(H2O)]·2H2O

Online 9 July 2013


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Acta Cryst. (2013). C69, 826-828  [ doi:10.1107/S0108270113017319 ]

Poly[[mu]7-sulfane­di­yl­di­acetato-disilver(I)]

X.-M. Hao, G. Chen, C.-S. Gu and J.-W. Liu

Synopsis: In the title coordination polymer, each AgI cation has a distorted tetra­hedral geometry coordinated by three of the four carboxyl­ate O atoms and the S atom from symmetry-related sulfane­di­yl­di­acetate ligands. The bridging sulfane­di­yl­di­acetate groups lead to a two-dimensional layer structure and the layers are interconnected via Ag-S bonds.

Formula: [Ag2(C4H4O4S)]

Online 13 July 2013


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Acta Cryst. (2013). C69, 829-832  [ doi:10.1107/S0108270113017368 ]

A novel cadmium(II) coordination polymer containing two kinds of independent one-dimensional chain

W.-Q. Liao and Y. Zhang

Synopsis: The title structure con­tains two kinds of independent one-dimensional chain, viz. {[Cd(C8H15N2O2)Cl2]+}n and {[CdCl3(H2O)]-}n, and uncoordinated water mol­ecules. Each CdII cation in the former chain is octa­hedrally coordinated by two pairs of bridging chloride ligands and two O atoms from different bridging carboxyl­ate groups, while CdII cations in the latter chain are octa­hedrally surrounded by four bridging chloride ligands, one terminal chloride ligand and one coordinated water mol­ecule.

Formula: [CdCl2(C8H15N2O2)][CdCl3(H2O)]·2H2O

Online 13 July 2013


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Acta Cryst. (2013). C69, 833-836  [ doi:10.1107/S0108270113018064 ]

catena-Poly[bis­([mu]-2,2'-bipyridin-6-ol­ato)-[kappa]3N,N':O;O:N,N'-dicopper(I,II) [[tetra­fluorido­niobium(V)]-[mu]-oxido]]

Z.-G. Zhong, Y.-Q. Feng and P. Zhang

Synopsis: The structural unit consists of one C2-symmetric [NbOF4]- anion, where the NbV centre is five-coordinated by four F atoms and one O atom in the first coordination shell, forming a square-pyramidal coordination geometry, and of one centrosymmetric coordinated [Cu2(obpy)2]+ cation (obpy is 2,2'-bipyridin-6-olate), in which the oxidation state of each Cu site is disordered, which is confirmed by XPS results.

Formula: [Cu(C10H7N2O)][NbF4O]

Online 13 July 2013


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Acta Cryst. (2013). C69, 837-840  [ doi:10.1107/S010827011301768X ]

Triple ring contraction of a [2+2] macrocyclic ligand

M. Knapton and V. McKee

Synopsis: Transmetallation of a barium [2+2] Schiff base macrocycle with copper(II) results in three successive ring contractions, reducing the ring size from 20 to 16 members. Unusually, the contraction does not appear to result in an improved `fit' for the copper(II) ion.

Formula: [Cu(C2H3O2)(C20H22N6O2)]ClO4

Online 13 July 2013


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Acta Cryst. (2013). C69, 841-846  [ doi:10.1107/S0108270113016788 ]

Dirubidium hexa­aqua­cobalt(II) tetra­kis­(hydrogen phthalate) tetra­hydrate and coordination modes of the hydrogen phthalate anion

D. Poleti and J. Rogan

Synopsis: The Rb+ cation is surrounded by nine O atoms from Hpht- anions and water mol­ecules, with a strongly deformed penta­gonal-bipyramidal geometry and one apex split into three positions. The crystal packing is governed by numerous hydrogen bonds involving all water mol­ecules and Hpht- anions.

Formula: Rb2[Co(H2O)6](C8H5O4)4·4H2O

Online 13 July 2013


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Acta Cryst. (2013). C69, 847-850  [ doi:10.1107/S0108270113017605 ]

Positional and compositional disorder in a ruthenium(II) piano-stool complex

I. A. Guzei, B. S. Dolinar, N. Khumalo and J. Darkwa

Synopsis: This paper gives an account of a procedure to establish the identity of a ligand in an Ru complex and to refine two instances of positional and compositional disorder in the ligand and a counter-ion.

Formula: [Ru(PO2F2)(C10H14)(C9H9N3)](PF6)0.85(BF4)0.15

Online 13 July 2013


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Acta Cryst. (2013). C69, 851-854  [ doi:10.1107/S0108270113018118 ]

Bis{2-[(phenyl­imino)­eth­yl]-1H-pyrrol-1-ido-[kappa]2N,N'}nickel(II): a supra­molecular structure formed by C-H...[pi] hydrogen bonds

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

Synopsis: The title complex is composed of two deprotonated N,N'-bidentate 2-[(phenyl­imino)­ethyl]-1H-pyrrol-1-ide ligands around a central NiII cation, with the pyrrolide rings and imine groups lying trans to each other. Mol­ecules are linked into simple chains by two C-H...[pi] hydrogen bonds, one of which is inter­molecular with a phenyl [beta]-C atom as donor, while the other is intra­molecular with a pyrrole [beta]-C atom as donor.

Formula: [Ni(C12H11N2)2]

Online 13 July 2013


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Acta Cryst. (2013). C69, 855-858  [ doi:10.1107/S0108270113017277 ]

Two polymorphs of tris­(ethyl­ene­diamine)­cobalt(III) tetra­thio­anti­monate(V)

M.-F. Wang, C.-Y. Yue, Z.-D. Yuan and X.-W. Lei

Synopsis: Two polymorphs contain octa­hedral [Co(en)3]3+ cations (en is ethyl­ene­diamine) and tetra­hedral [SbS4]3- anions, which are inter­connected via various N-H...S hydrogen bonds to form two different types of three-dimensional network.

Formula: Two polymorphs of [Co(C2H8N2)3][SbS4]

Online 20 July 2013


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Acta Cryst. (2013). C69, 859-861  [ doi:10.1107/S0108270113019057 ]

A mixed chloride/tri­fluoro­methane­sulfonate ligand species in a ruthenium(II) complex

G. Santiso-Quinones and R. E. Rodriguez-Lugo

Synopsis: The crystal structure determination of this complex revealed the presence of two different anionic species which other spectroscopic methods failed to characterize. The reduced catalytic activity was not fully understood until the crystallographic data provided evidence for the mixed anionic species. The crystal structure of this RuII complex clearly shows that the majority of the synthesized material has a chloride anion present.

Formula: [Ru(CF3SO3)0.09Cl0.91(C6H8N2)(C15H13N)(C18H15P)]CF3SO3·0.91CH2Cl2

Online 20 July 2013


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Acta Cryst. (2013). C69, 862-867  [ doi:10.1107/S0108270113018465 ]

Three transition-metal complexes with the macrocyclic ligand meso-5,7,7,12,14,14-hexa­methyl-1,4,8,11-tetra­aza­cyclotetra­decane (L): [Cu(ClO4)2(L)], [Zn(NO3)2(L)] and [CuCl(L)(H2O)]Cl

S. Yasmin, S. Suarez, F. Doctorovich, T. G. Roy and R. Baggio

Synopsis: The three title transition-metal complexes display a distorted 4+2 octahedral environment for the cation, with the macrocycle defining the base. The effect of the different axial ligands in the intra- and intermolecular hydrogen bonding is discussed.

Formula: [Cu(ClO4)2(C18H40N4)], [Zn(NO3)2(C18H40N4)] and [CuCl(C18H40N4)(H2O)]Cl

Online 20 July 2013


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Acta Cryst. (2013). C69, 868-871  [ doi:10.1107/S0108270113018386 ]

Psuedosymmetry and pseudomerodry or nonmerohedral twinning for the known structure of di­aqua­bis(quinolin-8-olato-[kappa]2N,O)zinc(II)

G. Varelas, A. Salifoglou and V. Psycharis

Synopsis: A structure evaluation is presented of a known structure from a merohedrally twinned crystal, together with a re-examination of the previously published models.

Formula: [Zn(C9H6NO)2(H2O)2]

Online 20 July 2013


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Acta Cryst. (2013). C69, 872-875  [ doi:10.1107/S0108270113019045 ]

Poly[bis­[[mu]2-3-(pyridin-4-yl)benzoato-[kappa]3N:O,O']lead(II)]

Y.-P. Guo, H. Wang and G.-T. Li

Synopsis: In the title compound, the Pb atom sits on a crystallographic C2 axis and is six-coordinate, ligated by two chelating carboxyl­ate groups from two 3-(pyridin-4-yl)benzoate ligands and by two N atoms from another two benzoate ligands. Each ligand is conformationally chiral and bridges two PbII centres, extending the structure into a corrugated two-dimensional (4,4) net.

Formula: [Pb(C12H8NO2)2]

Online 20 July 2013


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Acta Cryst. (2013). C69, 876-879  [ doi:10.1107/S0108270113019550 ]

A novel three-dimensional AgI coordination polymer based on mixed naphthalene-1,5-di­sulfonate and amino­acetate ligands

H. Wu, X.-L. Lü, B. Lü, C.-X. Dong and M.-S. Wu

Synopsis: The title AgI coordination polymer is a novel three-dimensional framework involving mixed naphthalene-1,5-disulfonate and aminoacetate ligands. In the crystal structure, each of the three different functional groups (carboxylate, amino and sulfonate) is coordinated to the AgI atoms.

Formula: [Ag6(C10H6O6S2)(C2H4NO2)4(H2O)2]·2H2O

Online 26 July 2013


organic compounds


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Acta Cryst. (2013). C69, 880-883  [ doi:10.1107/S0108270113016119 ]

3a-Phenyl-2,3,3a,4-tetra­hydro-1H-benzo[d]pyrrolo­[1,2-a]imidazol-1-one, a potential plant-growth regulator

V. S. Grinev and A. Y. Egorova

Synopsis: Mol­ecules of the title compound are linked into chains by inter­molecular C=O...H-N hydrogen bonds and the chains are weakly inter­connected by [pi]-[pi] stacking inter­actions. A comparison of the geometric parameters of the title mol­ecule and several related benzimid­azoles and pyrrolidones is presented.

Formula: C16H14N2O

Online 9 July 2013


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Acta Cryst. (2013). C69, 884-887  [ doi:10.1107/S0108270113017435 ]

Hydrogen-bonded bilayers in 7-benzyl-3-tert-butyl-1-phenyl-4,5,6,7-tetra­hydro-1H-spiro[pyrazolo­[3,4-b]pyridine-5,2'-indan]-1',3'-dione

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

Synopsis: The molecules contain an intramolecular [pi]-[pi] stacking interaction, and C-H...O and C-H...N hydrogen bonds link the molecules to form a bilayer having tert-butyl groups on both faces.

Formula: C31H29N3O2

Online 9 July 2013


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Acta Cryst. (2013). C69, 888-891  [ doi:10.1107/S0108270113017484 ]

An unexpected tetra­gonal unit cell for N-(L-2-amino­butyr­yl)-L-serine

C. H. Görbitz and V. N. Yadav

Synopsis: The title dipeptide, incorporating the nonproteinogenic amino acid residue L-2-aminobutyric acid, forms an extensively disordered, compact crystal packing arrangement in the tetragonal space group I4.

Formula: C7H14N2O4

Online 9 July 2013


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Acta Cryst. (2013). C69, 892-895  [ doi:10.1107/S0108270113016922 ]

1,7-Dideaza-2'-deoxy-6-nitro­nebularine: a pyrrolo­[2,3-b]pyridine nucleoside with an intra­molecular hydrogen bond stabilizing the syn conformation

H. Yang, S. Budow, H. Eickmeier, H. Reuter and F. Seela

Synopsis: In the title nucleoside, the N-glycosylic bond exhibits a syn conformation and the pento­furanosyl residue adopts a C2'-endo envelope conformation. The orientation of the exocyclic C4'-C5' bond is +sc (gauche, gauche). The nucleoside forms an ordered and stacked three-dimensional network.

Formula: C12H13N3O5

Online 9 July 2013


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Acta Cryst. (2013). C69, 896-900  [ doi:10.1107/S0108270113017423 ]

A new polymorph of bis­(2-amino­pyridinium) fumarate-fumaric acid (1/1) from powder X-ray diffraction

S. Dong, Y. Tao, X. Shen and Z. Pan

Synopsis: A new polymorph of bis(2-aminopyridinium) fumarate-fumaric acid (1/1), determined using powder X-ray diffraction data, is described. The similarities and differences in hydrogen bonds between the new and previous polymorph are discussed in order to understand the polymorphism of the title salt.

Formula: 2C5H7N2+·C4H2O42-·C4H4O4

Online 13 July 2013


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Acta Cryst. (2013). C69, 901-903  [ doi:10.1107/S010827011301771X ]

N-tert-Butyl-N'-[5-cyano-2-(4-methyl­phen­oxy)phenyl­sulfon­yl]urea, a new TXA2 receptor antagonist

S.-M. Bambi-Nyanguile, P. Mangwala Kimpende, B. Pirotte and L. Van Meervelt

Synopsis: The conformation of a new TXA2 receptor antagonist, mainly determined by an intramolecular N-H...O hydrogen bond, is further explored using the Cambridge Structural Database.

Formula: C19H21N3O4S

Online 13 July 2013


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Acta Cryst. (2013). C69, 904-909  [ doi:10.1107/S0108270113017629 ]

N-H...O, O-H...O hydrogen-bonded supra­molecular sheet formation in the bis­(2-amino­anilinium) fumarate, 3-methyl­anilinium hydrogen fumarate and 4-chloro­anilinium hydrogen fumarate salts

D. Sathya, R. Jagan, R. Padmavathy, R. M. Kumar and K. Sivakumar

Synopsis: The crystal structures of three fumarate salts with different substituted anilines are reported. 3-Methyl­anilinium hydrogen fumarate and 4-chloro­anilinium hydrogen fumarate are isostructural resulting in the formation of similar supramolecular architectures.

Formula: 2C6H9N2+·C4H2O42- and two analogues

Online 13 July 2013


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Acta Cryst. (2013). C69, 910-914  [ doi:10.1107/S0108270113017496 ]

Determination of the electron density in methyl (±)-(1S,2S,3R)-2-methyl-1,3-di­phenyl­cyclo­propane­carboxyl­ate using refinements with X-ray scattering factors from wavefunction calculations of the whole mol­ecule

J. Bacsa and J. Briones

Synopsis: The electron density in the title substituted cyclo­propane has been determined by refining single-crystal X-ray data using scattering factors derived from quantum mechanical calculations. Topological analysis of the electron densities in the three cyclo­propane C-C bonds was carried out and shows the effects of substitution on these C-C bonds.

Formula: C18H18O2

Online 13 July 2013


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Acta Cryst. (2013). C69, 915-919  [ doi:10.1107/S0108270113017563 ]

Two methyl 3-(1H-pyrazol-4-yl)octa­hydro­pyrrolo­[3,4-c]pyrrole-1-carboxyl­ates form different hydrogen-bonded sheets

J. Quiroga, J. Gálvez, J. Cobo and C. Glidewell

Synopsis: Two very closely related pyrrolo[3,4-c]pyrrole derivatives form hydrogen-bonded sheets using a different combination of C-H...N, C-H...O and C-H...[pi] interactions.

Formula: C25H24N4O4 and C25H23ClN4O4

Online 13 July 2013


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Acta Cryst. (2013). C69, 920-926  [ doi:10.1107/S0108270113015370 ]

Comparison of the structure of (E)-2-(2-benzylidenehydrazinylidene)quin­oxaline with those of its chloro- and bromobenzylidene analogues

L. R. Gomes, J. N. Low, A. S. M. C. Rodrigues, J. L. Wardell, M. V. N. de Souza, T. C. M. Noguiera and A. C. Pinheiro

Synopsis: The structures of (E)-2-(2-(phenylidene)hydrazinyl)quinoxaline and six Cl and Br derivatives have similar supramolecular structures involving an N-H...N hydrogen bond and [pi]-[pi] stacking interactions.

Formula: C15H12N4, C15H11ClN4, C15H11ClN4, C15H11ClN4, C15H11BrN4, C15H11BrN4 and C15H11BrN4

Online 13 July 2013


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Acta Cryst. (2013). C69, 927-933  [ doi:10.1107/S0108270113017538 ]

Two polymorphs of N-(2-meth­oxy­phen­yl)-4-oxo-4H-chromone-3-car­box­amide

L. R. Gomes, J. N. Low, F. Borges and F. Cagide

Synopsis: Two polymorphs of N-(2-meth­oxy­phen­yl)-4-oxo-4H-chromone-3-car­box­amide crystallise in the monoclinic space group P21/c, each with two molecules in the asymmetric unit. The conformations of all four molecules are similar, the main differences being in their supramolecular interactions.

Formula: C17H13NO4 and C17H13NO4

Online 20 July 2013


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Acta Cryst. (2013). C69, 934-936  [ doi:10.1107/S0108270113018143 ]

The zwitterionic structure of 2-hy­droxy-4-[(2-hy­droxy­benzyl­idene)amino]­benzoic acid

A. A. B. C. Júnior, G. S. G. De Carvalho, L. F. Marques, C. C. Corrêa, A. D. Da Silva and F. C. Machado

Synopsis: The title compound exists in a zwitterionic form. There is a strong intra­molecular N-H...O hydrogen bond, an intra­molecular O-H...O hydrogen bond, an inter­molecular C-H...O contact and [pi]-[pi] stacking inter­actions, resulting in a three-dimensional network.

Formula: C14H11NO4

Online 20 July 2013


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