Crystal structure of 2-selenobenzyl-1-benzoic acid.

C14H12O2Se is monoclinic, P2(1)/c. Unit-cell dimensions at 293 K are a = 8.1055(7), b = 5.8403(11), c = 26.0302(17)A, beta = 94.560(5) degrees, V = 1228.3(3)A3, Dx = 1.575 g/cm3, and Z = 4. The R value is 0.048 for 2144 observed reflections. The dihedral angle between the phenyl rings is 74.9(2)degrees. There is an intermolecular hydrogen bond between two symmetry related carboxyl groups with an O1-O2 distance of 2.668(6)A. The molecules in the crystal are packed at normal van der Waals distances.     

Crystal and molecular structure of 2a,3,4,5-tetrahydro-2,2a,3,4,5,6-hexabromoacenaphthene

Tiraspol' Branch, All Union Scientific Research Institute for Electrical Insulation Materials. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 3, pp. 184–187, May–June, 1989.     

Crystal and molecular structure of 2a,3,4,5-tetrahydro-2,2a,3,4,5,6-hexachloracenaphthene

Department of All-Union Scientific-Research and Planning-Technological Institute of Electrical Insulation Materials and Foiled Dielectrics. Translated from Zhurnal Strukturnoi Khimii, Vol. 28, No. 4, pp. 137–142, July–August, 1987.     

Crystal and molecular structure of 1-(pyridyl-2-)-3-benzoyl-6-bromoindolizine

Journal of Structural Chemistry -     

Crystal structure of 2,2-dimethyl succinic acid.

The title compound crystallizes triclinically in space group of P1. The C2-COOH and C3-COOH molecular groups are planar. The crystal structure is stabilized by the formation of intermolecular (O-HO) hydrogen bonds.     

Spatial structure of 2-benzoyl-3-methoxy-5-methylisoxazolidine

The nuclear Overhauser effect and x-ray diffraction analysis have been employed to determine the spatial structure of the diastereoisomeric 2-benzoyl-3-methoxy-5-methylisoxazolidines. It has been found that the predominant isomer in the reaction mixture has the cis-configuration.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1255–1260, September 1989.     

Crystal structure of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid.

C11H12O2Se is triclinic, P1. Unit-cell dimensions at 293 K are a = 5.8450(10), b = 8.1490(10), c = 11.4620(10)A, alpha = 97.050(10), beta = 90.140(10), gamma = 90.120(10) degrees, V = 541.81(12)A3, Dx = 1.564 g/cm3, and Z = 2. The R value is 0.047 for 1388 observed reflections. The dihedral angle between the phenyl ring and the isobutenyl group is 72.3(2) degrees. There is an intermolecular hydrogen bond between two symmetry-related carbonyl groups with an O1...O2 distance of 2.669(6)A. The molecules in the crystal are packed at normal van der Waals distances.     

Crystal structure of o-hydroxybenzoic acid hydrazide

All-Union Scientific-Research Institute for Chemical Reagents and Ultrapure Chemical Substances. Translated from Zhurnal Strukturnoi Khimii, Vol. 29, No. 2, pp. 194–195, March–April, 1988.     

Crystal structure of 4-n-nonylbenzoic acid

The title compound, 4-n-nonylbenzoic acid, CH₃(CH₂)₈C₆H₄COOH (NBA), has been characterized thus: triclinic, P1, a = 13.514(4)Å, b = 23.4672(5)Å, c = 7.658(3)Å, alpha = 90.914(3)°, beta = 100.403(3)°, gamma = 77.781(2)°, V = 2334(2)ų, Z = 2, and F.W = 745.06, D_m = 1.161 g cm^-3, D_c = 1.061 g cm^-3, F₀₀₀ = 816.00, lambda = 0.71069Å, mu = 0.6 cm^-1, goodness-of-fit is 1.029, final R1 = 0.063 and wR2 = 0.16.     

Crystal structure of the phenylacetylene-choleic acid

Deoxycholic acid (C₂₄H₄₀O₄, M _r =392.58) and phenylacetylene (C₈H₆, M _r =102.14) form a 2:1 inclusion compound which crystallizes in space groupP2₁2₁2₁ witha=25.542(6),b=13.662(5),c=7.227(2) Å,Z=4. The finalR is 0.07₁ for 2168 observed reflections withI>1.5(I). The crystal packing is characterized by an assembly of antiparallel pleated bilayers of deoxycholic acid molecules which leave empty channels running alongc. Phenylacetylene molecules are accommodated within the cavities in an ordered fashion and are very probably arranged in only one orientation, which was determined by means of Van der Waals energy calculations. Atoms of deoxycholic acid belonging to ring A and to the side-chain are engaged in binding interactions with the guest molecule. The arrangement of the guest molecules supports the experimental results of irradiation, which show a failure of the phenylacetylene molecules to undergo inclusion polymerization. Supplementary Data relevant to this paper have been deposited with the British Library Lending Division under SUP No. 82024 (13 pages).     

Crystal structure of benzoylformic acid thiosemicarbazone

Institute of Applied Physics, Academy of Sciences of the Moldavian SSR. Institute of Chemistry, Academy of Sciences of the Moldavian SSR. Burevestnik [Stormy Petrel] Scientific-Industrial Association, Leningrad. Translated from Zhurnal Strukturnoi Khimii, Vol. 29, No. 5, pp. 166–169, September–October, 1988.     

Crystal structure predictions for acetic acid

Possible crystal structures of acetic acid were generated, considering eight space groups and assuming one molecule in the asymmetric unit. Our grid-search method was compared with a Monte Carlo approach as implemented in the Biosym/MSI Polymorph Predictor. This revealed no sampling deficiencies. A large number of possible crystal structures were found (∼100 within only 5 kJ/mol), including the experimental structure. Energy minimizations were done with a united-atoms force field (GROMOS), an all-atoms force field (AMBER), and a potential that describes the electrostatic interactions with distributed multipoles (DMA). In all cases, the experimental structure had a low lattice energy. The number of hypothetical crystal structures was reduced considerably by removing space-group symmetry constraints, or by a primitive molecular dynamics shake-up. Nevertheless, sufficient structures of equal or lower energy compared with the experimental structure remained to suggest that other factors need to be considered for genuine structure prediction. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 459–474, 1998     

Crystal structure of the 1:2:2 adduct of piperazine, o-phthalic acid and water.

The adduct of piperazine, o-phthalic acid and water (1:2:2), C20H26N2O10, crystallizes in the monoclinic space group P21/c with a = 6.129(1), b = 12.810(2), c = 13.137(2)A, beta = 95.87(1) degrees, V = 1026.0(3)A3, Z = 2. The piperazinium adopts a chair comformer, and is tied with the hydrogen orthophthalate via a hydrogen bond of the N-H...O type. Because of bifurcated hydrogen bonding of C(sp3)H-O [3.0801(17) and 3.1408(18)A] and the shortest hydrogen bond of C(sp3)H-O [2.9758(17)A], C(sp3)H-O hydrogen bonds play important roles in stablizing the title adduct.