scholarly journals Crystal structure of 4-methyl-N-{(E)-methyl[(3aR,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-3-yl]-λ4-sulfanylidene}benzenesulfonamide

2015 ◽  
Vol 71 (12) ◽  
pp. o1097-o1098 ◽  
Author(s):  
Patrícia A. Pereira ◽  
Bruce C. Noll ◽  
Allen G. Oliver ◽  
Gustavo P. Silveira
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Bond Angle ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Pyramidal Geometry ◽  
Compound C ◽  
Van Der Waals Contacts

The formulation that the title compound, C18H18N2O4S2, adopts is a zwitterionic core with the charge separated to the sulfilimine S and N atoms and is supported by the two different S—N bond distances about the sulfinimine N atom [1.594 (2) and 1.631 (2) Å, respectively] that are typical for such bonds. The notably unusual bond is S—N(oxazolidinone) [1.692 (2) Å] that is longer than a typical S—N bond [1.603 (18) Å,Mogulanalysis; Macraeet al.(2008).J. Appl. Cryst.41, 466–470]. The bond-angle sum about sulfilimine sulfur (308.35°) reflects the trigonal–pyramidal geometry of this atom. Two of the angles are less than 100°. Despite the pyramidalization of this sulfur, there are no significant intermolecular interactions, beyond usual van der Waals contacts, in the crystal packing.

scholarly journals Crystal structure of 2,4-bis(2-chlorophenyl)-7-tert-pentyl-3-azabicyclo[3.3.1]nonan-9-one

2014 ◽  
Vol 70 (11) ◽  
pp. o1161-o1162
Author(s):  
Dong Ho Park ◽  
V. Ramkumar ◽  
P. Parthiban
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Chair Conformation ◽  
Equatorial Orientation ◽  
Equatorial Position ◽  
Acta Cryst ◽  
Compound C ◽  
Van Der Waals Contacts

The title compound, C25H29Cl2NO, which is a chloro analog of 2,4-bis(2-bromophenyl)-7-(tert-pentyl)-3-azabicyclo[3.3.1]nonan-9-one [Park, Ramkumar & Parthiban (2012).Acta Cryst.E68, o2946], exists in a twin-chair conformation with an equatorial orientation of the 2-chlorophenyl groups. Thetert-pentyl group on the cyclohexanone adopts an exocyclic equatorial position and is disordered between two orientations in a ratio 0.520 (8):0.480 (8). The crystal packing shows no directional contacts beyond van der Waals contacts.

scholarly journals Crystal structure ofN,N′-bis(diisopropylphosphanyl)-4-methylpyridine-2,6-diamine

2014 ◽  
Vol 70 (9) ◽  
pp. o889-o890
Author(s):  
Berthold Stöger ◽  
Matthias Weil ◽  
Bernhard Bichler ◽  
Wolfgang Eder ◽  
Karl Kirchner
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Van Der Waals ◽  
The Other ◽  
Maximum Deviation ◽  
Compound C ◽  
The Mean ◽  
Van Der Waals Contacts

In the molecule of the title compound, C18H35N3P2, the methylpyridine-2,6-diamine moiety is almost planar, with a maximum deviation of 0.0129 (9) Å for one of the amine N atoms. Whereas one of the P atoms is co-planar with this mean plane [deviation = 0.0158 (10) Å], the other P atom is considerably displaced out of the mean plane by 0.5882 (10) Å. In the crystal, no directional intermolecular interactions beyond van der Waals contacts could be identified.

scholarly journals Crystal structure of (E)-1-(2-nitrobenzylidene)-2,2-diphenylhydrazine

2014 ◽  
Vol 70 (9) ◽  
pp. o909-o910 ◽  
Author(s):  
Marcos Flores-Alamo ◽  
Ruth Meléndrez-Luévano ◽  
José A. Ortiz Márquez ◽  
Estibaliz Sansinenea Royano ◽  
Blanca M. Cabrera-Vivas
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Compound C ◽  
Phenyl Rings ◽  
Imine Bond ◽  
Van Der Waals Contacts

The title compound, C19H15N3O2, shows anEconformation of the imine bond. The dihedral angle between the planes of the phenyl rings in the diphenylhydrazine groups is 88.52 (4)°. The 2-nitrobenzene ring shows a torsion angle of 10.17 (8)° with the C=N—N plane. A short intramolecular C—H...O contact occurs. In the crystal, only van der Waals contacts occur between the molecules.

scholarly journals Crystal structure of (E)-1-(4-chlorophenyl)ethanoneO-dehydroabietyloxime

2014 ◽  
Vol 70 (9) ◽  
pp. o899-o900
Author(s):  
Jian-Qiang Zheng ◽  
Yan-Jie Cui ◽  
Xiao-Ping Rao
Keyword(s):  
Crystal Structure ◽  
Torsion Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Dehydroabietic Acid ◽  
Compound C ◽  
Ring Junction ◽  
Carbonyl Oxime ◽  
Van Der Waals Contacts

The title compound, C28H34ClNO2{systematic name: (E)-1-(4-chlorophenyl)ethanoneO-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonyl]oxime}, was synthesized from dehydroabietic acid. In the dehydroabietyl moiety, the central and terminal cyclohexane rings display chair and half-chair conformations, respectively, and atrans-ring junction. The C=N bond is in anEconformation and the C—O—N=C torsion angle is 148.1 (5)°. No directional interactions except van der Waals contacts occur in the crystal structure.

scholarly journals Crystal structure of (Z)-3-allyl-5-(4-methylbenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

2015 ◽  
Vol 71 (12) ◽  
pp. o906-o907 ◽  
Author(s):  
Rahhal El Ajlaoui ◽  
El Mostapha Rakib ◽  
Mohammed Chigr ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Compound C ◽  
The Mean

In the title compound, C14H13NOS2, the atoms of the allyl group are disordered over two sets of sites, with an occupancy ratio of 0.559 (10):0.441 (10). The rhodanine ring makes a dihedral angle of 5.51 (12)° with the mean plane through thep-tolyl group. There are no specific intermolecular interactions in the crystal packing.

scholarly journals Crystal structure of (4R,5S)-4-methyl-3-methylsulfinyl-5-phenyl-1,3-oxazolidin-2-one

2014 ◽  
Vol 70 (12) ◽  
pp. o1257-o1258 ◽  
Author(s):  
Gustavo Pozza Silveira ◽  
Vinicius Flores da Silva ◽  
Allen G. Oliver
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Phenyl Group ◽  
Methyl Group ◽  
Compound C ◽  
The Mean ◽  
Absolute Structure ◽  
Van Der Waals Contacts

The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synthesis. The phenyl group subtends a dihedral angle of 56.40 (5)° with the mean plane of the oxazolidinone ring, which adopts an envelope conformation, with the C atom bearing the methyl group as the flap. In the crystal, no significant directional interactions beyond van der Waals contacts are observed.

scholarly journals Crystal structure of 1-anilino-5-methyl-1H-1,2,3-triazole-4-carboxylic acid monohydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 738-741 ◽  
Author(s):  
Olívia B. O. Moreira ◽  
Maria Clara R. Freitas ◽  
Karynne C. Souza ◽  
Alessandro K. Jordão ◽  
Jackson A. L. C. Resende
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carboxylic Acid ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Compound C

In the molecular structure of the title compound, C10H10N4O2·H2O, the angle between the triazole and arene rings is 87.39 (5)°. The water of crystallization connects the molecules in the crystal packing. The crystal structure exhibits N—H...O, O—H...O and O—H...N interactions, resulting in the formation of a three-dimensional framework. The intermolecular interactions were identified and quantified using Hirshfeld surface analysis.

scholarly journals Redetermination of 1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane

2014 ◽  
Vol 70 (3) ◽  
pp. o266-o266 ◽  
Author(s):  
Augusto Rivera ◽  
Jaime Ríos-Motta ◽  
Michael Bolte
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Room Temperature ◽  
Van Der Waals ◽  
The Other ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
Temperature Study ◽  
Compound C ◽  
Van Der Waals Contacts

The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974).J. Chem. Soc. Perkin Trans. 2, pp. 1136–1141]. The complete molecule is generated by -42msymmetry, with one quarter of a molecule [one N atom (site symmetrym), two C atoms (one with site symmetrymand the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional interactions beyond van der Waals contacts are apparent in the crystal structure.

scholarly journals Crystal structure of 2-butylsulfanyl-4,6-bis[(E)-4-(dimethylamino)styryl]pyrimidine

2015 ◽  
Vol 71 (12) ◽  
pp. o978-o978
Author(s):  
Jingbao Song ◽  
Qiang Zhou ◽  
Aijian Wang
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Pyrimidine Ring ◽  
Side Chain ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings ◽  
Title Molecule ◽  
Van Der Waals Contacts

In the title compound, C28H34N4S, the dihedral angles between the pyrimidine ring and the pendant 4-(dimethylamino)benzene rings are 14.20 (5) and 14.56 (4)°. The butyl side chain adopts ananticonformation [C—C—C—C = −171.53 (13)°]. No directional interactions beyond van der Waals contacts occur in the crystal structure The title molecule has aD–A–Dstructure, in which the pyrimidine ring is the electron-withdrawing part and the 4-(dimethylamino)benzene rings are the electron-donating parts.

scholarly journals Crystal structure of 2-{[(2-chlorophenyl)imino]methyl}phenol

2015 ◽  
Vol 71 (1) ◽  
pp. o48-o48 ◽  
Author(s):  
Matheswaran Saranya ◽  
Annamalai Subashini ◽  
Chidambaram Arunagiri ◽  
Packianathan Thomas Muthiah
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Aromatic Rings ◽  
Compound C ◽  
Cl Atom ◽  
Van Der Waals Contacts

In the title compound, C13H10ClNO, the dihedral angle between the planes of the aromatic rings is 51.42 (9)° and an intramolecular O—H...N hydrogen bond closes anS(6) ring. The Cl atom and the N atom aresyn. No directional interactions beyond van der Waals contacts are observed in the crystal.

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