scholarly journals An orthorhombic polymorph ofN1,N4-diphenyl-3,6-bis(phenylimino)cyclohexa-1,4-diene-1,4-diamine

2014 ◽  
Vol 70 (4) ◽  
pp. o495-o496 ◽  
Author(s):  
Keiji Ohno ◽  
Takashi Fujihara ◽  
Akira Nagasawa
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Phenyl Ring ◽  
Dihedral Angles ◽  
Inversion Center ◽  
Acta Cryst ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Neighboring Molecule

A new orthorhombic polymorph of the title compound, C30H24N4, with a density of 1.315 Mg m−3, has been obtained. The molecule is centrosymmetric with the centroid of the cyclohexa-1,4-diene ring located on an inversion center. The two unique benzene rings are almost perpendicular to each other [dihedral angle = 86.70 (6)°] and are oriented at dihedral angles of 30.79 (5) and 68.07 (5)° with respect to the central cyclohexadiene ring. In the crystal, π–π stacking is observed between the central cyclohexa-1,4-diene-1,4-diamine unit and a phenyl ring of a neighboring molecule [centroid–centroid distance = 3.7043 (7) Å]. The crystal structure of the triclinic polymorph [Ohnoet al.(2014).Acta Cryst.E70, o303–o304] showed chains running along theb-axis direction through weak C—H...π interactions.

Methyl 5-phenyl-1H-pyrazole-3-carboxylate

2007 ◽  
Vol 63 (11) ◽  
pp. o4474-o4474 ◽  
Author(s):  
Guanghua Zhou ◽  
Yue An ◽  
Jing Han ◽  
Maofa Ge ◽  
Yongheng Xing
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Title Compound ◽  
Phenyl Ring ◽  
Pyrazole Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Different Types ◽  
Neighboring Molecule

The title compound, C11H10N2O2, was prepared by the esterfication of 5-phenyl-1H-pyrazole-3-carboxylic acid with methanol. The phenyl ring is rotated out of the pyrazole plane, forming a dihedral angle of 6.4 (1)°. The crystal structure is stabilized by intermolecular aromatic π–π interactions [with a centroid–centroid distance of 3.862 (3) Å between the pyrazole ring and the benzene ring of a neighboring molecule], and by three different types of hydrogen bond (N—H...N, N—H...O and C—H...O).

scholarly journals Crystal structure of 1,2-bis(2,6-dimethylphenyl)-3-phenylguanidine

2015 ◽  
Vol 71 (7) ◽  
pp. o506-o507
Author(s):  
Hongfei Han ◽  
Zhiqiang Guo ◽  
Xuehong Wei
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Adjacent Molecule

In the title compound, C23H25N3, the dihedral angles between the planes of the benzene ring and the two substituent dimethylphenyl rings are 60.94 (7)° and 88.08 (7)°, and the dihedral angle between the planes of the two dimethylphenyl rings is 58.01 (7)°. In the crystal, weak C—H...N interactions exist between adjacent molecules. One of the dimethylphenyl rings has a small amount of π–π overlap with the phenyl ring of an adjacent molecule [centroid-to-centroid distance = 3.9631 (12) Å].

scholarly journals 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione

2012 ◽  
Vol 68 (6) ◽  
pp. o1674-o1674 ◽  
Author(s):  
Xin Wu ◽  
Cai-Xia Yuan ◽  
Ling Ma ◽  
Kai-Lu Zhai ◽  
Miao-Li Zhu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C12H13BrN4OS, contains two independent molecules in which the dihedral angles between the triazole and benzene rings are 2.9 (3) and 7.5 (3)°. The thione group is of the form R 2C=S. An intramolecular O—H...N hydrogen bond occurs in each molecule. The crystal structure features weak N—H...S interactions and π–π stacking of the benzene rings [centroid–centroid distance = 3.667 (3) Å].

scholarly journals 2-(2-Chloro-8-methylquinolin-3-yl)-4-phenyl-1,2-dihydroquinazoline

2013 ◽  
Vol 69 (11) ◽  
pp. o1719-o1720
Author(s):  
Chamseddine Derabli ◽  
Raouf Boulcina ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Abdelmadjid Debache
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Phenyl Rings

In the title compound, C24H18ClN3, the dihydroquinazoline and methyl-substituted quinoline benzene rings make a dihedral angle of 78.18 (4)° and form dihedral angles of 45.91 (5) and 79.80 (4)°, respectively, with the phenyl ring. The dihedral angle between the phenyl ring of dihydroquinazoline and the methyl-substituted benzene ring of quinoline is 78.18 (4)°. The crystal packing can be described as crossed layers parallel to the (011) and (0-11) planes. The structure features N—H...N hydrogen bonds and π–π interactions [centroid–centroid distance between phenyl rings = 3.7301 (9) Å].

scholarly journals Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(E)-styryl]-1,3,4-oxathiazol-2-one

2017 ◽  
Vol 73 (9) ◽  
pp. 1298-1301 ◽  
Author(s):  
Trevor R. Nason ◽  
Melbourne J. Schriver ◽  
Arthur D. Hendsbee ◽  
Jason D. Masuda
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Title Compound ◽  
Phenyl Ring ◽  
Careful Consideration ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Organic Laboratory ◽  
Insight Into

The title compound, C10H7NO2S, provides the first structure of an α-alkenyl oxathiazolone ring. The phenyl ring and the oxathiazolone groups make dihedral angles of 0.3 (3) and −2.8 (3)°, respectively, with the plane of the central alkene group; the dihedral angle between the rings is 2.68 (8)°. A careful consideration of bond lengths provides insight into the electronic structure and reactivity of the title compound. In the crystal, extended π-stacking is observed parallel to thea-axis direction, consisting of cofacial head-to-tail dimeric units [centroid–centroid distance of 3.6191 (11) Å]. These dimeric units are separated by a slightly longer centroid–centroid distance of 3.8383 (12) Å, generating infinite stacks of molecules.

scholarly journals 2-(4-Fluorophenyl)-5-iodo-3-phenylsulfinyl-1-benzofuran

2012 ◽  
Vol 68 (4) ◽  
pp. o1237-o1237 ◽  
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Interplanar Distance ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Phenyl Rings ◽  
The Mean

In the title compound, C20H12FIO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.014 (1) Å] of the benzofuran fragment and the pendant 4-fluorophenyl and phenyl rings are 8.0 (1) and 86.06 (6)°, respectively. In the crystal, molecules are linked by weak C—H...O hydrogen bonds. The crystal structure also exhibits weak π–π interactions between the furan and benzene rings of neighbouring molecules [centroid–centroid distance = 3.547 (2) Å, interplanar distance = 3.397 (2) Å and slippage = 1.021 (2) Å].

scholarly journals 2-Phenyl-1-(phenylsulfinyl)naphtho[2,1-b]furan

2009 ◽  
Vol 65 (6) ◽  
pp. o1443-o1443 ◽  
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Byeng Wha Son ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Phenyl Group ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C24H16O2S, the O atom and the phenyl group of the phenylsulfinyl substituent lie on opposite sides of the plane of the naphthofuran fragment; the phenyl ring is almost perpendicular to this plane [82.34 (5)°]. The 2-phenyl ring is rotated out of the naphthofuran plane making a dihedral angle of 48.21 (6)°. The crystal structure shows π–π interactions between the central benzene rings of adjacent molecules [centroid–centroid distance = 3.516 (3) Å], as well as non-classical C—H...O hydrogen bonds.

scholarly journals Crystal structure of 4-({(1E,2E)-3-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]allylidene}amino)-5-methyl-1H-1,2,4-triazole-5(4H)-thione

2015 ◽  
Vol 71 (11) ◽  
pp. 1411-1413 ◽  
Author(s):  
Ajaykumar D. Kulkarni ◽  
Md. Lutfor Rahman ◽  
Mashitah Mohd. Yusoff ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C23H22FN5S, exists in atransconformation with respect to the methene C=C and the acyclic N=C bonds. The 1,2,4-triazole-5(4H)-thione ring makes dihedral angles of 88.66 (9) and 84.51 (10)°, respectively, with the indole and benzene rings. In the crystal, molecules are linked by pairs of N—H...S hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linkedviaC—H...π interactions, forming chains along [1-10]. The chains are linkedviaπ—π interactions involving inversion-related triazole rings [centroid–centroid distance = 3.4340 (13) Å], forming layers parallel to theabplane.

scholarly journals Crystal structure of 2-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide

2014 ◽  
Vol 70 (12) ◽  
pp. o1252-o1252 ◽  
Author(s):  
Rodolfo Moreno-Fuquen ◽  
Diego F. Sánchez ◽  
Javier Ellena
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Amide Fragment

In the title compound, C10H6N4O5S, the mean plane of the non-H atoms of the central amide fragment C—N—C(=O)—C [r.m.s. deviation = 0.0294 Å] forms dihedral angles of 12.48 (7) and 46.66 (9)° with the planes of the thiazole and benzene rings, respectively. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along [001]. In addition, weak C—H...O hydrogen bonds link these chains, forming a two-dimensional network, containingR44(28) ring motifs parallel to (100).

scholarly journals Crystal structure of 2,4-dinitrophenyl 4-methylbenzenesulfonate: a new polymorph

2015 ◽  
Vol 71 (9) ◽  
pp. 1085-1088 ◽  
Author(s):  
Tyler A. Cooley ◽  
Sean Riley ◽  
Shannon M. Biros ◽  
Richard J. Staples ◽  
Felix N. Ngassa
Keyword(s):  
Crystal Structure ◽  
Nucleophilic Substitution ◽  
Torsion Angle ◽  
Title Compound ◽  
Substitution Reaction ◽  
Sulfonate Group ◽  
Acta Cryst ◽  
Crystal Stability ◽  
Compound C ◽  
Centroid Distance

The title compound, C13H10N2O7S, was synthesizedviaa nucleophilic substitution reaction between 2,4-dinitrophenol andp-toluenesulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembuet al.(2003).Acta Cryst, E59, o378–380]. The aromatic substituents on the sulfonate group are orientedgaucheto one another with a C—O—S—C torsion angle of −62.0 (3)°. The supramolecular features that contribute to the crystal stability are offset π–π [centroid–centroid distance = 3.729 (2) Å] and multiple C—H...O interactions.

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