scholarly journals Crystal structure ofN-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide 0.375-hydrate

2015 ◽  
Vol 71 (1) ◽  
pp. 62-64 ◽  
Author(s):  
Hemant P. Yennawar ◽  
Harnoor Singh ◽  
Lee J. Silverberg
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecules ◽  
Intermolecular Hydrogen Bond ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Thiazine Ring ◽  
Ring Motif

The asymmetric unit of the title compound, C18H18N2O2S.0.375H2O, has two independent organic molecules (AandB) and 3/4 of a water molecule distributed over three sites. In moleculeA, the 1,3-thiazine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In moleculeB, the thiazine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. TheAmolecule features an intramolecular N—H...O hydrogen bond, which closes anS(5) ring motif. In the crystal, the corresponding N—H grouping of theBmolecule participates in an intermolecular hydrogen bond to theAmolecule. TheAmolecule participates in a C—H...O interaction back to theBmolecule, whilst theBmolecule features an intramolecular C—H...O link, which generates anS(10) loop.

scholarly journals Methyl 2-butyl-4-hydroxy-1,1-dioxo-2H-1,2-benzothiazine-3-carboxylate

2012 ◽  
Vol 68 (6) ◽  
pp. o1663-o1663 ◽  
Author(s):  
Muhammad Nadeem Arshad ◽  
Islam Ullah Khan ◽  
Muhammad Zia-ur-Rehman ◽  
Waseem Ahmed ◽  
Abdullah M. Asiri
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Compound C ◽  
Thiazine Ring ◽  
Ring Motif

In the title compound, C14H17NO5S, the thiazine ring adopts a half-chair conformation. The molecule exhibits an intramolecular O—H...O hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thiazine rings are inclined at a dihedral angle of 15.30 (12)°.

scholarly journals 3-(4-Fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile

2014 ◽  
Vol 70 (6) ◽  
pp. o736-o737
Author(s):  
B. Narayana ◽  
M Sapnakumari ◽  
Balladka K. Sarojini ◽  
Jerry P. Jasinski
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Compound C ◽  
Phenyl Rings ◽  
Ring Motif

In the title compound, C33H24F2N2O2, the cyclohexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80 (9)°, while the planes of the fluorophenyl and fluorobenzoyl rings are inclined to one another by 31.04 (10)°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluorophenyl and fluorobenzoyl rings are 51.64 (10) and 34.31 (10)°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl) group are 57.51 (9) and 85.02 (10)°, respectively. An intramolecular O—H...O hydrogen bond generates anS(6) ring motif. In the crystal, molecules are linkedviapairs of O—H...N hydrogen bonds, forming inversion dimers. The dimers are linkedviaC—H...N and C—H...O hydrogen bonds, forming chains along thec-axis direction. C—H...F hydrogen bonds link the chains into sheets lying parallel to thebcplane.

scholarly journals Crystal structure ofN-[(4-ethoxyphenyl)carbamothioyl]cyclohexanecarboxamide

2015 ◽  
Vol 71 (11) ◽  
pp. o820-o821
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
S. Srividya ◽  
R. Karvembu ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Chair Conformation ◽  
Cyclohexane Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent molecules (AandB). In moleculeA, the cyclohexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each molecule, the central carbonyl thiourea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in moleculeAand 0.094 Å in moleculeB). In both molecules, the cyclohexane ring adopts a chair conformation. The mean plane of the cyclohexane ring makes dihedral angles of 35.8 (4) (moleculeA) and 20.7 (3)° (moleculeB) with that of the benzene ring. Each molecule features an intramolecular N—H...O hydrogen bond, which closes anS(6) ring motif. In the crystal, molecules are linkedviapairs of weak N—H...S interactions, forming inversion dimers with anR22(8) ring motif for both molecules. The crystal structure also features weak C—H...π ring interactions.

scholarly journals 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate

2014 ◽  
Vol 70 (4) ◽  
pp. o382-o383
Author(s):  
Matthias Gehringer ◽  
Ellen Pfaffenrot ◽  
Peter R. W. E. F. Keck ◽  
Dieter Schollmeyer ◽  
Stefan A. Laufer
Keyword(s):  
Hydrogen Bond ◽  
Water Molecule ◽  
Organic Molecules ◽  
Crystal Packing ◽  
Intermolecular Hydrogen Bond ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Piperidine Ring ◽  
Water Molecules ◽  
Compound C

In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between thecis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water molecule connects two organic molecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water molecules running parallel to theaaxis.

scholarly journals Crystal structure of (E)-N-cyclohexyl-2-(2-hydroxy-3-methylbenzylidene)hydrazine-1-carbothioamide

2019 ◽  
Vol 75 (7) ◽  
pp. 1065-1068
Author(s):  
Md. Azharul Arafath ◽  
Huey Chong Kwong ◽  
Farook Adam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Chair Conformation ◽  
Cyclohexane Ring ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C15H21N3OS, comprises of two crystallographically independent molecules (A and B). Each molecule consists of a cyclohexane ring and a 2-hydroxy-3-methylbenzylidene ring bridged by a hydrazinecarbothioamine unit. Both molecules exhibit an E configuration with respect to the azomethine C=N bond. There is an intramolecular O—H...N hydrogen bond in each molecule forming an S(6) ring motif. The cyclohexane ring in each molecule has a chair conformation. The benzene ring is inclined to the mean plane of the cyclohexane ring by 47.75 (9)° in molecule A and 66.99 (9)° in molecule B. The mean plane of the cyclohexane ring is inclined to the mean plane of the thiourea moiety [N—C(=S)—N] by 55.69 (9) and 58.50 (8)° in molecules A and B, respectively. In the crystal, the A and B molecules are linked by N—H...S hydrogen bonds, forming `dimers'. The A molecules are further linked by a C—H...π interaction, hence linking the A–B units to form ribbons propagating along the b-axis direction. The conformation of a number of related cyclohexanehydrazinecarbothioamides are compared to that of the title compound.

scholarly journals Crystal structure of (1S,2S,5R)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate

2017 ◽  
Vol 73 (10) ◽  
pp. 1417-1420
Author(s):  
Hemant P. Yennawar ◽  
Duncan J. Noble ◽  
Lee J. Silverberg
Keyword(s):  
Hydrogen Bond ◽  
Phenyl Group ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Screw Axis ◽  
Enantiomerically Pure ◽  
Compound C ◽  
Phenyl Rings ◽  
Thiazine Ring ◽  
Membered Heterocycle

The asymmetric unit of the enantiomerically pure title compound, C18H18N2O3S, comprises two independent molecules (AandB) having almost identical conformations. When overlayed, the alignment–r.m.s. deviation value is 0.30 Å. The six-membered heterocycle has a twisted half-chair conformation in both molecules. The O atom on the S atom of the ring is pseudo-axial on the thiazine ring andtransto both a phenyl group substituent and the acetamide group in each case. The two benzene rings in each molecule are almost orthogonal to each other, with interplanar dihedral angles of 83.79 (17) and 86.95 (16)°. The acetamide group is pseudo-equatorial and a phenyl ring is pseudo-axial on the thiazine ring. Both molecules show a weak intramolecular C—H...O interaction between H-atom donors of one of the phenyl rings and the acetamide group. In the crystal, an intermolecular N—H...O(thiazine) hydrogen bond linksBmolecules along the 21(b) screw axis and, in addition, an N—H...O(acetamide) hydrogen bond linksAandBmolecules acrossa. A two-dimensional layered structure lying parallel to (001) is generated, also involving weak intermolecular C—H...O interactions.

scholarly journals Crystal structure of (E)-4-(acetoxyimino)-N-allyl-3-isopropyl-2,6-diphenylpiperidine-1-carbothioamide

2015 ◽  
Vol 71 (8) ◽  
pp. o542-o543
Author(s):  
T. Mohandas ◽  
K. Gokula Krishnan ◽  
S. Balamurugan ◽  
William T. A. Harrison ◽  
V. Thanikachalam ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Piperidine Ring ◽  
Side Chain ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Twist Boat

The title compound, C26H31N3O2S, crystallizes with two molecules (AandB) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in moleculeAand 44.95 (12)° in moleculeB. In both molecules, the allyl side chain is disordered over two orientations in a 0.649 (9):0.351 (9) ratio for moleculeAand 0.826 (10):0.174 (10) ratio for moleculeB. In the crystal, neither molecule forms a hydrogen bond from its N—H group, presumably due to steric hindrance.A+AandB+Binversion dimers are formed, linked by pairs of weak C—H...O hydrogen bonds enclosingR22(22) ring motifs.

scholarly journals 3-Methyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Bond Forming ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C24H18N2O, comprises two crystallographically independent molecules (AandB), with slightly different conformations. In each molecule, there is an intramolecular C—H...O hydrogen bond forming anS(6) ring motif. The pyridazine rings of the pyrazolo[1,2-a]cinnoline units have screw-boat conformations. Their mean planes are inclined to the phenyl rings by 83.81 (8) and 74.19 (8)° in moleculeA, and 89.72 (8) and 71.07 (8)° in moleculeB. In the crystal, theAandBmolecules are linked by a pair of C—H...O hydrogen bonds, forming an A–B dimer with anR22(14) ring motif. These dimers are linked by further C—H...O hydrogen bonds, forming ribbons propagating along theb-axis direction. The ribbons are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals (Z)-4-n-Butyl-2-(4-chlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Mohamed Ellouz ◽  
Nada Kheira Sebbar ◽  
Younes Ouzidan ◽  
Manpreet Kaur ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Boat Conformation ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C19H18ClNOS, the thiazin-3-one ring adopts a slightly distorted screw-boat conformation. An intramolecular C—H...S hydrogen bond encloses anS(6) ring and affects the overall conformation of the molecule. The dihedral angle between the two phenyl rings is 52.3 (2)°. In the crystal, weak C—H...O intermolecular interactions stabilize the crystal packing.

scholarly journals Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine

2017 ◽  
Vol 73 (6) ◽  
pp. 876-879
Author(s):  
Yegor Yartsev ◽  
Vitaliy Palchikov ◽  
Alexandr Gaponov ◽  
Svitlana Shishkina
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Pyrazole Ring ◽  
Steric Repulsion ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C15H13ClN4, crystallizes with two independent molecules (AandB) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64 (10) and 17.87 (10)° in moleculeA, and by 40.02 (10) and 14.18 (10)° in moleculeB. The aromatic rings are inclined to one another by 58.77 (9)° in moleculeA, and 36.95 (8)° in moleculeB. In the crystal, theAandBmolecules are linked by two pairs of N—H...N hydrogen bonds formingA–Bdimers. These are further linked by a fifth N—H...N hydrogen bond, forming tetramer-like units that stack along thea-axis direction, forming columns, which are in turn linked by C—H...π interactions, forming layers parallel to theacplane.

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