Ethyl 2-(6-bromo-2-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)acetate

The title imidazo [4,5-b] pyridine derivative, C16H14BrN3O2, crystallizes with two independent molecules (1 and 2) in the asymmetric unit. In molecule 1, the pendant phenyl ring is inclined to the imidazo[4,5-b]pyridine core by 43.10 (4)° while in molecule 2 the corresponding angle is 49.43 (4)°. The two molecules differ primarily in the conformations of the ester substituents. In the crystal, molecules are linkedviaC—H...N and C—H...O hydrogen bonds, forming sheets parallel to theabplane.

2-Chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

IUCrData ◽

10.1107/s2414314616008798 ◽

2016 ◽

Vol 1 (6) ◽

Author(s):

K. Saravanan ◽

R. Elancheran ◽

S. Divakar ◽

S. Kabilan ◽

S. Selvanayagam

Keyword(s):

Hydrogen Bonds ◽

Phenyl Ring ◽

Thiazole Ring ◽

Asymmetric Unit ◽

Geometrical Features ◽

The title acetamide, C11H9ClN2OS, crystallizes with two independent molecules in the asymmetric unit whose geometrical features are similar. The phenyl ring is oriented at angles of 2.5 (1) and 6.2 (1)° with respect to the thiazole ring in the two molecules. In the crystal, molecules are linkedviaC—H...N hydrogen bonds which formC(10) chains along the [-100] direction. The chains are linked by N—H...O and C—H...O hydrogen bonds, formingC(8) chains along the [100] direction.

1-(6-Fluoro-1,3-benzothiazol-2-yl)-2-(1-phenylethylidene)hydrazine

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812030851 ◽

2012 ◽

Vol 68 (8) ◽

pp. o2438-o2439 ◽

Cited By ~ 3

Author(s):

Hoong-Kun Fun ◽

Ching Kheng Quah ◽

D. Munirajasekhar ◽

M. Himaja ◽

B. K. Sarojini

Keyword(s):

Hydrogen Bonds ◽

Dihedral Angle ◽

Phenyl Ring ◽

Three Dimensional ◽

Ring System ◽

The Other ◽

Asymmetric Unit ◽

Compound C ◽

Dimensional Network ◽

The asymmetric unit of the title compound, C15H12FN3S, consists of two independent molecules with comparable geometries. In one molecule, the 1,3-benzothiazole ring system (r.m.s. deviation = 0.011 Å) forms a dihedral angle of 19.86 (6)° with the phenyl ring. The corresponding r.m.s. deviation and dihedral angle for the other molecule are 0.014 Å and 22.32 (6)°, respectively. In the crystal, molecules are linkedviaN—H...N, C—H...F and C—H...N hydrogen bonds into a three-dimensional network. The crystal studied was a non-merohedral twin with a refined BASF value of 0.301 (2).

Crystal structures of two hydrazinecarbothioamide derivatives: (E)-N-ethyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]hydrazinecarbothioamide hemihydrate and (E)-2-[(4-chloro-2H-chromen-3-yl)methylidene]-N-phenylhydrazinecarbothioamide

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015003369 ◽

2015 ◽

Vol 71 (3) ◽

pp. 305-308 ◽

Cited By ~ 8

Author(s):

Rajeswari Gangadharan ◽

Jebiti Haribabu ◽

Ramasamy Karvembu ◽

K. Sethusankar

Keyword(s):

Hydrogen Bonds ◽

Water Molecule ◽

Phenyl Ring ◽

Boat Conformation ◽

Asymmetric Unit ◽

Pyran Ring ◽

Compound I ◽

Graph Set ◽

Independent Molecules ◽

Ring Motif

The title compounds, C13H13N3O2S·0.5H2O, (I), and C17H14ClN3OS, (II), are hydrazinecarbothioamide derivatives. Compound (I) crystallizes with two independent molecules (AandB) and a water molecule of crystallization in the asymmetric unit. The chromene moiety is essentially planar in moleculesAandB, with maximum deviations of 0.028 (3) and 0.016 (3) Å, respectively, for the carbonyl C atoms. In (II), the pyran ring of the chromene moiety adopts a screw-boat conformation and the phenyl ring is inclined by 61.18 (9)° to its mean plane. In the crystal of (I), bifurcated N—H...O and C—H...O hydrogen bonds link the two independent molecules formingA–Bdimers with twoR21(6) ring motifs, andR22(10) andR22(14) ring motifs. In addition to these, the water molecule forms tetrafurcated hydrogen bonds which alternately generateR44(12) andR66(22) graph-set ring motifs. There are also π–π [inter-centroid distances = 3.5648 (14) and 3.6825 (15) Å] interactions present, leading to the formation of columns along thec-axis direction. In the crystal of (II), molecules are linked by pairs of N—H...S hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linked by C—H...π interactions, forming ribbons lying parallel to (210).

Crystal structure of 2-[(E)-2-(2-chlorobenzylidene)hydrazin-1-yl]-4-phenyl-1,3-thiazole

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814016298 ◽

2014 ◽

Vol 70 (9) ◽

pp. o907-o908 ◽

Author(s):

Joel T. Mague ◽

Shaaban K. Mohamed ◽

Mehmet Akkurt ◽

Alaa A. Hassan ◽

Mustafa R. Albayati

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Title Compound ◽

Phenyl Ring ◽

Thiazole Ring ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Compound C ◽

Independent Molecules ◽

Supramolecular Chains

The asymmetric unit of the title compound, C16H12ClN3S, contains two independent molecules whose conformations differ primarily in the orientations of the phenyl and chlorobenzene rings with respect to the thiazole ring. In the first molecule, the dihedral angles are 3.0 (1) and 9.2 (1)°, respectively, for the phenyl ring and the chlorobenzene ring, while in the second molecule, the corresponding angles are 18.6 (1) and 23.4 (1)°. In the crystal, the two independent molecules are associatedviacomplementary N—H...N hydrogen bonds into a dimer. These dimers are associated through weak C—H...Cl and C—H...S interactions into supramolecular chains propagating along thea-axis direction.

O-Propyl N-phenylthiocarbamate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s160053681202140x ◽

2012 ◽

Vol 68 (6) ◽

pp. o1774-o1774 ◽

Author(s):

Panyapon Sudkaow ◽

Chien Ing Yeo ◽

Seik Weng Ng ◽

Edward R. T. Tiekink

Keyword(s):

Hydrogen Bonds ◽

Phenyl Ring ◽

Asymmetric Unit ◽

Torsion Angles ◽

Independent Molecules ◽

Central Residue

Two independent molecules comprise the asymmetric unit in the title thiocarbamide derivative, C10H13NOS. These differ in the relative orientations of terminal ethyl groups [C—C—C—O torsion angles = −66.95 (13) and 55.92 (13)°, respectively]. The phenyl ring is twisted out of the plane of the central residue [Cq—N—Cph—Cph = −146.20 (12) and −144.15 (12)°, respectively; q = quaternary and ph = phenyl]. The independent molecules are linked into a dimeric aggregate by N—H...S hydrogen bonds and an eight-membered thioamide {...H—N—C=S}2 synthon.

Crystal structure of 5-chloromethyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]isoxazolidine-3-carboxamide

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989016002784 ◽

2016 ◽

Vol 72 (3) ◽

pp. 378-381

Author(s):

Jihed Brahmi ◽

Soumaya Nasri ◽

Kaïss Aouadi ◽

Erwann Jeanneau ◽

Sébastien Vidal ◽

...

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Hydrogen Bonds ◽

Title Compound ◽

Phenyl Ring ◽

Triazole Ring ◽

Resonant Scattering ◽

Asymmetric Unit ◽

Compound C ◽

The title compound, C15H18ClN5O2, crystallizes with two independent molecules (AandB) in the asymmetric unit. In both molecules, the isoxazolidine rings have an envelope conformation with the O atoms at the flap positions. Each molecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering. Their conformations are significantly different, for example in moleculeAthe phenyl ring is inclined to the triazole ring by 32.5 (2)°, while in moleculeBthe corresponding dihedral angle is 10.7 (2)°. In the crystal, theAandBmolecules are linkedviaan N—H...O and a C—H...O hydrogen bond. These units are linked by C—H...O and C—H...N hydrogen bonds, forming slabs parallel to theabplane. There are C—H...π interactions present within the slabs.

Crystal structure of (1Z,2E)-cinnamaldehyde oxime

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015023853 ◽

2015 ◽

Vol 71 (12) ◽

pp. o1063-o1064

Author(s):

Bernhard Bugenhagen ◽

Nuha Al Soom ◽

Yosef Al Jasem ◽

Thies Thiemann

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Title Compound ◽

Phenyl Ring ◽

Three Dimensional ◽

Dimensional Structure ◽

Oxime Group ◽

Asymmetric Unit ◽

Compound C ◽

The title compound, C9H9NO, crystallized with two independent molecules (AandB) in the asymmetric unit. The conformation of the two molecules differs slightly with the phenyl ring in moleculeA, forming a dihedral angle of 15.38 (12)° with the oxime group (O—N=C), compared to the corresponding angle of 26.29 (11)° in moleculeB. In the crystal, theAandBmolecules are linked head-to-head by O—H...N hydrogen bonds, forming –A–B–A–B– zigzag chains along [010]. Within the chains and between neighbouring chains there are C—H...π interactions present, forming a three-dimensional structure.

t-3-Benzyl-r-2,c-6-diphenylpiperidin-4-one

IUCrData ◽

10.1107/s2414314616001887 ◽

2016 ◽

Vol 1 (2) ◽

Author(s):

R. Arulraj ◽

S. Sivakumar ◽

A. Thiruvalluvar ◽

A. Manimekalai

Keyword(s):

Hydrogen Bonds ◽

Phenyl Ring ◽

Three Dimensional ◽

Chair Conformation ◽

Dimensional Structure ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Compound C ◽

Phenyl Rings ◽

The asymmetric unit of the title compound, C24H23NO, contains two crystallographically independent molecules (AandB). In both molecules, the piperidine rings adopt a chair conformation and the phenyl rings and the benzyl group substituents are attached equatorially. The dihedral angle between the phenyl rings is 60.80 (10)° in moleculeAand 68.43 (9)° in moleculeB. The phenyl ring of the benzyl group makes dihedral angles of 76.95 (9) and 42.25 (10)° with the phenyl rings in moleculeA, and dihedral angles of 81.38 (11) and 30.19 (11)° in moleculeB. In the crystal, the two molecules are linked by N—H...O hydrogen bonds, forming –A–B–A–B– chains along [100]. In addition, five C—H...π interactions are also present, linking the chains to form a three-dimensional structure.

Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2H)-one

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989019008557 ◽

2019 ◽

Vol 75 (7) ◽

pp. 1030-1034 ◽

Cited By ~ 2

Author(s):

Said Daoui ◽

Md. Serajul Haque Faizi ◽

Fouad El Kalai ◽

Rafik Saddik ◽

Necmi Dege ◽

...

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Phenyl Ring ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Axis Direction ◽

Pyridazine Ring ◽

Independent Molecules ◽

Ring Motif

The title pyridazin-3(2H)-one derivative, C25H19FN2O2, crystallizes with two independent molecules (A and B) in the asymmetric unit. In molecule A, the 4-fluorophenyl ring, the benzyl ring and the phenyl ring are inclined to the central pyridazine ring by 86.54 (11), 3.70 (9) and 84.857 (13)°, respectively. In molecule B, the corresponding dihedral angles are 86.80 (9), 10.47 (8) and 82.01 (10)°, respectively. In the crystal, the A molecules are linked by pairs of C—H...F hydrogen bonds, forming inversion dimers with an R 2 2(28) ring motif. The dimers are linked by C—H...O hydrogen bonds and a C—H...π interaction, forming columns stacking along the a-axis direction. The B molecules are linked to each other in a similar manner and form columns separating the columns of A molecules.

2-(2H-Indazol-2-yl)-1-phenylethanone

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812051811 ◽

2013 ◽

Vol 69 (2) ◽

pp. o184-o184 ◽

Cited By ~ 3

Author(s):

Özden Özel Güven ◽

Gökhan Türk ◽

Philip D. F. Adler ◽

Simon J. Coles ◽

Tuncer Hökelek

Keyword(s):

Hydrogen Bonds ◽

Title Compound ◽

Phenyl Ring ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C ◽

The asymmetric unit of the title compound, C15H12N2O, contains two independent molecules with different conformations, the phenyl ring and indazole mean plane in the two molecules forming dihedral angles of 50.82 (5) and 89.29 (6)°. In the crystal, weak C—H...O and C–H...N hydrogen bonds and C—H...π interactions consolidate the packing.