scholarly journals (Z)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione

2014 ◽  
Vol 70 (8) ◽  
pp. o861-o862 ◽  
Author(s):  
Ram K. Tittal ◽  
Satish Kumar ◽  
R. N. Ram
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Crystal Packing ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C16H8Cl4O2, crystallizes with two independent molecules in the asymmetric unit. Both molecules have aZconformation around the central double bond and they show significantly different C—C—C—O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl...O [3.003 (5) and 3.246 (4) Å] and Cl...Cl [3.452 (2) Å] contacts and aromatic C—H...Cl and C—H...O interactions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π–π stacking interactions between aromatic units of the two independent molecules, with a centroid–centroid distance of 3.9264 (6) Å.

scholarly journals Ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

2014 ◽  
Vol 70 (6) ◽  
pp. o719-o719 ◽  
Author(s):  
Yoshinobu Ishikawa ◽  
Nanako Yoshida
Keyword(s):  
Hydrogen Bonding ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Face To Face ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Translation Symmetry ◽  
Independent Molecules

In the title compound, C13H13NO4, the asymmetric unit contains four independent molecules, each exhibiting an intramolecular N—H...O hydrogen bond. The ethyl group in one of the four molecules is disordered, with a refined occupancy ratio of 0.295 (16):0.705 (16). A face-to-face stacking interaction is found between the benzene rings of the quinoline units of two of the molecules [centroid–centroid distance = 3.541 (2) Å], which are sandwiched by the other two molecules through N—H...O hydrogen bonding. In the crystal, the sandwiched molecules are assembledviastacking interactions along theb-axis direction with their translation-symmetry equivalents [centroid–centroid distance = 3.529 (2) Å], and are further linked through N—H...O hydrogen bonding. The other two molecules are linkedviastacking interactions with their inversion-symmetry equivalents [centroid–centroid distances = 3.512 (3) and 3.716 (4) Å] andviaN—H...O hydrogen bonding.

scholarly journals 12α-Hydroxy-3,27-dioxooleanano-28,13-lactone

2012 ◽  
Vol 68 (6) ◽  
pp. o1586-o1586 ◽  
Author(s):  
Jun-yi Hu ◽  
Gang-gang Wu ◽  
Ying-qian Xu ◽  
Guo-yong Xiao ◽  
Peng Lei
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Lactone Ring ◽  
Chair Conformation ◽  
The Other ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

There are two independent molecules in the asymmetric unit of the title compound, C30H44O5. They comprise a triterpenoid skeleton of five six-membered rings and a five-membered lactone ring. The five six-membered rings are all trans-fused. In both independent molecules the D rings adopt a slightly distorted half-chair conformation due the presence of the lactone ring while the other four six-membered rings all adopt chair conformations. The characteristic carbon–carbon double bond of the oleanoic skeleton is absent. Intermolecular O—H...O hydrogen bonds between the hydroxy and carbonyl groups occur in the crystal structure.

scholarly journals Crystal structure of bis(N-methyl-N-phenylamino)trisulfane

2015 ◽  
Vol 71 (7) ◽  
pp. 836-839 ◽  
Author(s):  
George Barany ◽  
Matthew J. Henley ◽  
Lauren A. Polski ◽  
Alayne L. Schroll ◽  
Victor G. Young
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Bond Lengths ◽  
The Core ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C14H16N2S3, crystallized with two independent molecules [(1a) and (1b)] in the asymmetric unit. Both molecules display a pseudo-transconformation. The two consecutive S—S bond lengths of the trisulfane unit of molecule (1a) are 2.06 (3) and 2.08 (3) Å, and 2.08 (3) and 2.07 (2) Å for molecule (1b). Torsion angles about each of the two S—S bonds are 86.6 (2) and 87.0 (2)° for (1a), and −84.6 (2) and −85.9 (2)° for (1b). The core atoms,viz.the N—S—S—S—N moiety, of the two molecules superimpose well if one is inverted on the other, but the phenyl groups do not. Thus, the two units are essentially conformational enantiomers. In molecule (1a), the two phenyl rings are inclined to one another by 86.7 (3)°, and in molecule (1b), by 81.1 (3)°. In the crystal, molecules are linkedviaC—H...π interactions, forming sheets lying parallel to (010).

scholarly journals Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine

2015 ◽  
Vol 71 (12) ◽  
pp. o1051-o1052 ◽  
Author(s):  
Andreas Thomann ◽  
Volker Huch ◽  
Rolf W. Hartmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Tetrazole Ring ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C6H6N6S, crystallized with two independent molecules (AandB) in the asymmetric unit. The conformation of the two molecules differs slightly. While the tetrazole ring is inclined to the pyrimidene ring by 5.48 (7) and 4.24 (7)° in moleculesAandB, respectively, the N—C—S—C torsion angles of the thiomethyl groups differ byca180°. In the crystal, theAandBmolecules are linkedviaa C—H...N hydrogen bond. They stack along theb-axis direction forming columns within which there are weak π–π interactions present [shortest inter-centroid distance = 3.6933 (13) Å].

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals Crystal structure of 4-({5-[(E)-(3,5-difluorophenyl)diazenyl]-2-hydroxybenzylidene}amino)-2,2,6,6-tetramethylpiperidin-1-oxyl

2015 ◽  
Vol 71 (7) ◽  
pp. 864-866
Author(s):  
Ramazan Tatsız ◽  
Veli T. Kasumov ◽  
Tuncay Tunc ◽  
Tuncer Hökelek
Keyword(s):  
Dihedral Angle ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H25F2N4O2, contains two crystallographically independent molecules. In one molecule, the two benzene rings are oriented at a dihedral angle of 1.93 (10)° and in the other molecule the corresponding dihedral angle is 7.19 (9)°. The piperidine rings in the two molecules adopt a similar distorted chair conformation, and both have pseudo-mirror planes passing through the N—O bonds. An intramolecular O—H...N hydrogen bond between the hydroxy group and the imine N atom is observed in both molecules. In the crystal, weak C—H...O and C—H...F hydrogen bonds, enclosingR22(6) ring motifs, and weak π–π stacking interactions link the molecules into a three-dimensional supramolecular network, with centroid-to-centroid distances between the nearly parallel phenyl and benzene rings of adjacent molecules of 3.975 (2) and 3.782 (2) Å.

scholarly journals 3,3,3′,3′-Tetramethyl-6,6′-bis[(pyridin-4-yl)methoxy]-1,1′-spirobiindane monohydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1763-o1764
Author(s):  
Ya-Jie Zhang ◽  
Yan Sun ◽  
Shu-Mei Gao ◽  
Xiao-Qing Jiang ◽  
Yu-Heng Deng
Keyword(s):  
Water Molecule ◽  
Pyridine Ring ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean ◽  
A Chain

The asymmetric unit in the title compound, C33H34N2O2·H2O, consists of a V-shaped molecule and a water molecule to which it is hydrogen bonded. The angle between the mean planes of the two spiro-connected indane groups is 77.06 (5)°. The two five-membered rings of the indane groups have envelope conformations with the methylene atoms adjacent to the spiro C atom forming the flaps. They have deviations from the mean plane of the other four atoms in the rings of 0.374 (4) and 0.362 (4) Å. In the crystal, molecules are linked to form inversion dimers via O—H...N hydrogen bonds involving the pyridine N atoms and the solvent water molecule. The dimers are linked into a chain along the b axis by π–π stacking interactions between a pyridine ring and its centrosymmetrically related ring in an adjacent dimer. The centroid–centroid distance between the planes is 3.7756 (17) Å, the perpendicular distance is 3.4478 (11) Å and the offset is 1.539 Å.

scholarly journals Crystal structure of 3-(3-oxo-2,3,4,4a,5,6-hexahydrobenzo[h]cinnolin-2-yl)propionic acid

2014 ◽  
Vol 70 (10) ◽  
pp. o1088-o1089
Author(s):  
Fiorella Meneghetti ◽  
Daniela Masciocchi ◽  
Arianna Gelain ◽  
Stefania Villa
Keyword(s):  
Chair Conformation ◽  
Membered Ring ◽  
Side Chain ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Twisted Boat

The asymmetric unit of the title compound, C15H16N2O3, contains two independent molecules, which present a different conformation of the carboxylic acid side chain [C—C—C—OH torsion angles = 65.3 (7) and −170.1 (5)°]. In both molecules, the dihydropyridazinone ring adopts a geometry intermediate between a twisted-boat and a half-chair conformation, while the central six-membered ring is almost in a half-boat conformation. In the crystal, molecules are linked by O—H...Ok(k = ketone) hydrogen bonds, generating [01-1] chains. Aromatic π–π stacking contacts between the benzene and the dihydropyridazinone rings [centroid–centroid distance [3.879 (9) Å] are also observed.

scholarly journals Crystal structure of 1,3-bis(4-hexyl-5-iodothiophen-2-yl)-4,5,6,7-tetrahydro-2-benzothiophene

2014 ◽  
Vol 70 (10) ◽  
pp. o1133-o1134
Author(s):  
Julian Linshoeft ◽  
Christian Näther ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

In the crystal structure of the title compound, C28H36I2S3, a terthiophene monomer, the central thiophene unit is arrangedanti-coplanar to the two outer thiophene rings. There are two crystallographically independent molecules in the asymmetric unit, which show different conformations. In one molecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second molecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two molecules.

scholarly journals 2-[(3S,3aS,5R,8S,8aS)-3,8-Dimethylhexahydro-1H,4H-3a,8a-epoxyazulen-5-yl]propan-2-ol

2014 ◽  
Vol 70 (7) ◽  
pp. o776-o777 ◽  
Author(s):  
Stacey Burrett ◽  
Dennis K. Taylor ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Packing ◽  
Minor Component ◽  
Membered Ring ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Oh Groups ◽  
Compound C ◽  
Independent Molecules ◽  
A Chain ◽  
Independent Chain

Four independent molecules (A–D) comprise the asymmetric unit of the title compound, C15H26O2, which differ only in the relative orientations of the terminal –C(Me)2OH groups [e.g.the range of Cmethylene—Cmethine—Cquaternary—Ohydroxytorsion angles is 52.7 (7)–57.1 (6)°, where the Cmethyleneatom is bound to an epoxide C atom]. The five-membered rings adopt envelope conformations, with the methylene C atom adjacent to the methine C atom being the flap atom in each case. In each molecule, the conformation of the seven-membered ring is a half-chair, with the Cmethylene—Cmethinebond, flanked by methylene C atoms, being the back of the chair. Supramolecular helical chains along thebaxis are found in the crystal packing, sustained by hydroxy–epoxide O—H...O hydrogen bonding. Molecules ofAself-associate into a chain as do those ofD. A third independent chain comprisingBandCmolecules is also formed. The studied crystal is a pseudo-merohedral twin (minor componentca21%).

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