scholarly journals Crystal structure of (Z)-2-(1-benzyl-2-oxoindolin-3-ylidene)-N-phenylhydrazine-1-carbothioamide

2015 ◽  
Vol 71 (3) ◽  
pp. o160-o161
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
R. Karvembu ◽  
B. V. N. Phani Kumar ◽  
A. SubbiahPandi
Keyword(s):  
Phenyl Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The title compound, C22H18N4OS, crystallized with four independent molecules (A,B,CandD) in the asymmetric unit. All four molecules have aZconformation about the C=N bond with the benzyl ring being inclined to the indoline ring mean planes by 73.4 (2), 77.9 (2), 73.2 (2) and 77.2 (2)° in moleculesA,B,CandD, respectively. In moleculesAandB, the phenyl ring is inclined to the mean plane of the indoline ring mean plane by 12.0 (2) and 12.2 (2)°, respectively. However, in moleculesCandD, the same dihedral angles are larger,viz.37.3 (2) and 36.4 (2)°, respectively. Consequently, the benzyl and phenyl rings are almost normal to one another in moleculesAandB[dihedral angles = 80.3 (3) and 87.1 (3)°, respectively], while in moleculesCandD, the same dihedral angles are only 48.8 (2) and 43.8 (3)°, respectively. There is an intramolecular N—H...O hydrogen bond in each molecule with anS(6) ring motif. There are also short intramolecular N—H...N and C—H...S contacts in each molecule. In the crystal, molecules are linkedviaC—H...S hydrogen bonds and C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a final BASF value of 0.110 (1).

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

IUCrData ◽  
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 ◽  
Independent Molecules

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.

scholarly journals N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-phenylacetamide

2013 ◽  
Vol 69 (12) ◽  
pp. o1726-o1727 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Brian J. Anderson ◽  
H. S. Yathirajan ◽  
B. Narayana
Keyword(s):  
Phenyl Ring ◽  
Three Dimensional ◽  
Pyrazole Ring ◽  
Chair Conformation ◽  
Amide Group ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean

The title compound, C19H19N3O2, crystallizes with two independent molecules (AandB) in the asymmetric unit. In moleculeA, the pyrazole ring adopts a slightly disordered half-chair conformation while inBit is planar [r.m.s. deviation = 0.0386 (15) Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2 (8) inAand 38.2 (3)° inB. TheN-phenyl substituent on the pyrazole ring is twisted by 46.5 (2) inAand 58.6 (4)° inBwhile the extended phenyl ring is twisted by 82.2 (8) inAand 87.5 (9)° inB. The mean plane of the amide group forms an angle of 74.8 (3) inAand 67.7 (1)° inBwith respect to the phenyl ring. In addition, the amide group is rotated by 51.4 (1) inAand 53.6 (2)° inBfrom the the mean plane of the pyrazole ring. In the crystal, the two molecules are linkedviaN—H...O hydrogen bonds, supported by weak C—H...O interactions, forming dimers enclosing anR22(10) ring motif. The dimers are linkedviaC—H...O interactions, forming a three-dimensional structure.

scholarly journals (E)-4-Hydroxy-6-methyl-3-[1-(2-phenylhydrazinylidene)ethyl]-2H-pyran-2-one

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Samra Rahmouni ◽  
Amel Djedouani ◽  
Rachid Touzani ◽  
Solenne Fleutot ◽  
Abderrahmen Bendaas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Pyran Ring ◽  
Compound C ◽  
Independent Molecules ◽  
Ring Motif

The title compound, C14H14N2O3, crystallized with three crystallographically independent molecules (A,BandC) in the asymmetric unit. The three molecules each have anEconformation about the C=N bond but differ in the orientation of the phenyl and pyran rings. The dihedral angles between the phenyl and pyran ring planes are 14.30 (1), 28.38 (1) and 25.58 (1)° in moleculesA,BandC, respectively. There is an intramolecular O—H...N hydrogen bond in each molecule with anS(6) ring motif. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming layers parallel to (001), enclosingR22(8) andR33(21) ring motifs. The layers are linkedviaC—H...π interactions, forming bilayers, which are joined by a further C—H...π interaction, forming a three-dimensional structure.

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 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 1-(2-Bromophenyl)-3-(4-chlorobutanoyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1267-o1267 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Nur Farhana Embong ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

scholarly journals 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2H-1,4-benzoxazin-2-ol

2014 ◽  
Vol 70 (8) ◽  
pp. o863-o864 ◽  
Author(s):  
Louisa Chouguiat ◽  
Raouf Boulcina ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Abdelmadjid Debache
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Oxazine Ring ◽  
The Mean

The title compound, C21H18N2O4, crystallizes with two independent molecules (AandB) in the asymmetric unit. In both molecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitrobenzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.72 (15) and 82.69 (15)°, respectively, in molecule A, and 85.79 (15) and 87.72 (15)°, respectively, in molecule B. The main difference in the conformation of the two molecules concerns the dihedral angle between the nitrobenzyl ring and the phenyl ring,viz.79.67 (18) in moleculeAand 71.13 (18)° in moleculeB. In the crystal, theAandBmolecules are linked by an O—H...O hydrogen bond. These units are then linkedviaC—H...O hydrogen bonds, forming sheets lying parallel to (010). Further C—H...O hydrogen bonds link the sheets to form a three-dimensional network. There are also O—H...π and C—H...π interactions present, reinforcing the three-dimensional structure.

scholarly journals (E)-2-Phenyl-N-(thiophen-2-ylmethylidene)imidazo[1,2-a]pyridin-3-amine

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Abdelmalik Elaatiaoui ◽  
Fouad Elkalai ◽  
Noureddine Benchat ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Fused Ring ◽  
Phenyl Rings ◽  
The Mean ◽  
Fused Ring System

The asymmetric unit of the title compound, C18H13N3S, is build up from two independent molecules slightly inclined to each other. In each molecule, the imidazo[1,2-a]pyridine ring system is almost planar, with the largest deviation from the mean plane being 0.022 (1) Å in the first molecule and 0.018 (1) Å in the second molecule. The fused-ring system belonging to the first molecule makes dihedral angles of 24.06 (7) and 40.52 (8)° with the thiophenyl and phenyl rings, respectively. The corresponding values observed in the second molecule are nearly the same, namely 25.20 (7) and 38.99 (7)°, respectively. The dihedral angle between the thiophenyl and phenyl rings is 63.47 (9)° in the first molecule and 47.49 (9)° in the second. The cohesion of the crystal structure is ensured by two C—H...N hydrogen bonds between molecules and by three C—H...π interactions, forming a three-dimensional network.

scholarly journals 3-[2-(4-Fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione

2014 ◽  
Vol 70 (2) ◽  
pp. o226-o227 ◽  
Author(s):  
Joel T. Mague ◽  
Alaa A.-M. Abdel-Aziz ◽  
Adel S. El-Azab
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Side Chain ◽  
Dihedral Angles ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C23H17FN2O3, crystallizes with two independent molecules in the asymmetric unit. The molecules are connected by pairs of N—H...O hydrogen bonds and have slightly different conformations, as indicated by the dihedral angles between the central imidazolidine-2,4-dione ring and its three substituents. In one molecule, these are 60.56 (1) and 82.66 (9)° to the phenyl rings and 84.35 (16)° to the 2-(4-fluorophenyl)-2-oxoethyl side chain. In the other molecule, the corresponding angles are 66.35 (10), 84.94 (9) and 86.31 (16)°. In the crystal, weak C—H...O interactions leading to a three-dimensional supramolecular architecture.

scholarly journals Crystal structure of phenylN-(3,5-dimethylphenyl)carbamate

2017 ◽  
Vol 73 (6) ◽  
pp. 849-852
Author(s):  
Y. AaminaNaaz ◽  
Subramaniyan Sathiyaraj ◽  
Sundararaj Kalaimani ◽  
A. Sultan Nasar ◽  
A. SubbiahPandi
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Carbamate Group ◽  
Independent Molecules

The asymmetric unit of the title compound, C15H15NO2, contains two independent molecules (AandB). The dimethylphenyl ring, the phenyl ring and the central carbamate N—C(=O)—O group are not coplanar. In moleculeA, the dimethylphenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71 (13) and 71.70 (4)°, respectively, and to one another by 84.53 (13)°. The corresponding dihedral angles in moleculeBare 34.33 (11), 66.32 (13) and 85.48 (12)°, respectively. In the crystal, theAandBmolecules are arranged alternately linked throughN—H...O(carbonyl) hydrogen bonds, forming –A–B–A–B– chains, which extend along [100]. Within the chains and linking neighbouring chains there are C—H...π interactions present, forming columns along thea-axis direction. The columns are linked by offset π–π stacking interactions, forming a three-dimensional network [shortest centroid–centroid distance = 3.606 (1) Å].

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