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 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 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 1-Methyl-5-nitro-3-phenyl-1H-indazole

IUCrData ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Mohammed Naas ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean

The title compound, C14H11N3O2, crystallizes with two molecules in the asymmetric unit. The indazole ring system and the nitro group are nearly coplanar, with the largest deviations from the mean plane being 0.070 (4) Å in one molecule and 0.022 (3) Å in the second. The dihedral angle between the mean plane through the phenyl ring and the mean plane of the indazole ring system is of 23.24 (18)° in the first molecule and 26.87 (18)° in the second. In the crystal, molecules are linked by two C—H...O hydrogen bonds, forming linear zigzag tapes running along thec-axis direction, and by π–π stacking of molecules along thebaxis, generating a three-dimensional structure.

scholarly journals {2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone

2014 ◽  
Vol 70 (6) ◽  
pp. o738-o739 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Channappa N. Kavitha ◽  
H. S. Yathirajan ◽  
K. Byrappa
Keyword(s):  
Title Compound ◽  
Thiophene Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzoyl Group ◽  
Phenyl Rings ◽  
The Mean

In the title compound, C22H18N2O3S, disorder is found in the benzoyl group (AandB), as well as for four C atoms of the cyclohexene ring. Two orientations were modeled in a 0.583 (5):0.417 (5) ratio. The cyclohexene ring is in a distorted chair conformation. The dihedral angles between the mean plane of the thiophene ring and the 4-nitrobenzene and phenyl rings are 30.9 (8) and 64.8 (3) (A) and 62.4 (7)° (B). The mean planes of the 4-nitrobenzene and the phenyl rings are almost perpendicular to each other, with dihedral angles of 85.4 (1) (A) and 83.9 (8)° (B). An extensive array of weak C—H...O interactions consolidate molecules into a three-dimensional architecture, forming chains along [001] and [010] and layers parallel to (011).

scholarly journals 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one

2012 ◽  
Vol 68 (6) ◽  
pp. o1793-o1794
Author(s):  
Ignez Caracelli ◽  
Paulo R. Olivato ◽  
Carlos R. Cerqueira Jr ◽  
Jean M. M. Santos ◽  
Seik Weng Ng ◽  
...  
Keyword(s):  
Phenyl Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Phenyl Rings ◽  
Twisted Boat ◽  
Supramolecular Chains

The piperidone ring in the title compound, C18H19NOS2, is in a distorted half-chair conformation, distorted towards a twisted boat, with the central methylene C atom of the propyl backbone lying 0.606 (2) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.1197 Å). One of the S-bound phenyl rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is splayed [dihedral angles = 75.97 (6) and 44.21 (7)°, respectively]. The most prominent feature of the crystal packing is the formation of helical supramolecular chains along the b axis sustained by C—H...O interactions. The chains are consolidated into a three-dimensional architecture via C—H...π interactions whereby one S-bound phenyl ring accepts two C—H...π contacts.

scholarly journals Crystal structure of 13-(2-methoxyphenyl)-3,4-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione

2015 ◽  
Vol 71 (8) ◽  
pp. o604-o605 ◽  
Author(s):  
Abdelmalek Bouraiou ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Aissa Chibani ◽  
Zouhair Bouaziz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Centroid Distance ◽  
The Mean

In the title compound, C22H18N2O4, the three fused rings of the pyrazolophthalazine moiety are coplanar (r.m.s. deviation = 0.027 Å). The cyclohexene ring fused to the pyrazolidine ring, so forming the indazolophthalazine unit, has a half-chair conformation. The benzene ring is almost normal to the mean plane of the pyrazolophthalazine moiety, with a dihedral angle of 87.21 (6)° between their planes. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds forming inversion dimers. The dimers are linkedviaC—H...π interactions, forming slabs parallel to (100). Between the slabs there are weak π–π interactions [shortest inter-centroid distance = 3.6664 (9) Å], leading to the formation of a three-dimensional structure.

scholarly journals Crystal structure of 1-[(2S*,4R*)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

2014 ◽  
Vol 70 (9) ◽  
pp. 153-156
Author(s):  
P. S. Pradeep ◽  
S. Naveen ◽  
M. N. Kumara ◽  
K. M. Mahadevan ◽  
N. K. Lokanath
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Bond Distance ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Pyrrolidine Ring ◽  
Charge Delocalization ◽  
Compound C ◽  
The Mean ◽  
Bond Character

In the title compound, C14H17FN2O, the 1,2,3,4-tetrahydropyridine ring of the quinoline moiety adopts a half-chair conformation, while the pyrrolidine ring has an envelope conformation with the central methylene C atom as the flap. The pyrrolidine ring lies in the equatorial plane and its mean plane is normal to the mean plane of the quinoline ring system, with a dihedral angle value of 88.37 (9)°. The bridging N—C bond distance [1.349 (3) Å] is substantially shorter than the sum of the covalent radii (dcov: C—N = 1.47 Å and C=N = 1.27 Å), which indicates partial double-bond character for this bond, resulting in a certain degree of charge delocalization. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming sheets lying parallel to (10-1). These two-dimensional networks are linkedviaC—H...F hydrogen bonds and C—H...π interactions, forming a three-dimensional structure.

scholarly journals Crystal structure of 13-phenyl-2,3,4,13-tetrahydro-1H-indazolo[1,2-b]phthalazine-1,6,11-trione

2015 ◽  
Vol 71 (12) ◽  
pp. o1036-o1037
Author(s):  
Esma Lamera ◽  
Saida Benzerka ◽  
Abdelmalek Bouraiou ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Phenyl Group ◽  
Ring System ◽  
Membered Ring ◽  
Dimensional Structure ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

The title compound, C21H16N2O3, consists of an indazolone moiety, bearing a phenyl group, fused to a phthalazine ring system (r.m.s. deviation = 0.018 Å). The phenyl ring is almost normal to the mean plane of the five-membered ring of the indazolone moiety, making a dihedral angle of 89.64 (7)°. The six-membered ring of the indazolone moiety has an envelope conformation, with the central methylene C atom as the flap. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming slabs parallel to thebcplane. The slabs are linkedviaC—H...π and π–π interactions [the shortest inter-centroid distance involving rings of pyrazolophthalazine moieties is 3.6430 (8) Å], forming a 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.

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