scholarly journals 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole

2012 ◽  
Vol 68 (8) ◽  
pp. o2427-o2428
Author(s):  
Ebtehal S. Al-Abdullah ◽  
Ali A. El-Emam ◽  
Hazem A. Ghabbour ◽  
Suchada Chantrapromma ◽  
Hoong-Kun Fun
Keyword(s):  
Site Occupancy ◽  
Minor Component ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
A Chain

In the asymmetric unit of the title adamantyl derivative, C20H25N3S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered molecule, whereas the corresponding angle is 51.53 (16)° in the other molecule. In the crystal, molecules are linked into a chain along theaaxis by a weak C—H...N interaction. Weak C—H...π interactions are also observed.

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 (1E,4E)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one

2014 ◽  
Vol 70 (5) ◽  
pp. o589-o590 ◽  
Author(s):  
Pumsak Ruanwas ◽  
Suchada Chantrapromma ◽  
Hazem A. Ghabbour ◽  
Hoong-Kun Fun
Keyword(s):  
Dihedral Angle ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Π Interactions ◽  
Benzene Rings ◽  
Independent Molecules

There are two crystallograpically independent molecules in the asymmetric unit of the title bischalcone derivative, C25H32N2O. Both molecules are twisted with a dihedral angle between the two substituted benzene rings of 11.19 (16)° in one molecule and 14.40 (15)° in the other. The central penta-1,4-dien-3-one fragments make dihedral angles of 8.49 (17) and 4.26 (17)° with the two adjacent benzene rings in one molecule, whereas the corresponding values are 8.42 (16) and 6.18 (16)° in the other. In the crystal, molecules are arranged into chains along thec-axis direction. Adjacent chains are inter-linked by weak intermolecular C—H...O interactions. The crystal is further stabilized by C—H...π interactions.

scholarly journals N-Ethyl-N′-(3-methylbenzoyl)-S,S-diphenylsulfodiimide

IUCrData ◽  
2019 ◽  
Vol 4 (7) ◽  
Author(s):  
Md Chanmiya Sheikh ◽  
Toshiaki Yoshimura ◽  
Ryuta Miyatake ◽  
Soichiro Hanawa ◽  
Naoto Hayashi
Keyword(s):  
Hydrogen Bonds ◽  
The Other ◽  
Dihedral Angles ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Distorted Tetrahedron ◽  
Torsion Angles ◽  
Related Molecule ◽  
Phenyl Rings ◽  
Independent Molecules

The asymmetric unit of the title sulfodiimide, C22H22N2OS, consists of two crystallographically independent molecules with similar conformations The environment around each sulfur atom is a slightly distorted tetrahedron with two S=N bonds and two S—C bonds. The S= N(m-methylbenzoyl) and S=N(NEt) bond lengths are 1.584 (3) and 1.528 (2) Å, respectively, for one molecule, and 1.575 (2) and 1.529 (3) Å, respectively, for the other. The dihedral angles between the two phenyl rings in the molecules are 86.76 (8) and 82.49 (8)°. The N—S—N—C(m-methylbenzoyl) and N—S—N—C(ethyl) torsion angles are −60.5 (2) and −50.28 (19)°, respectively, for one molecule, and 62.9 (2) and 44.2 (3)°, respectively, for the other. In the crystal, each independent molecule is linked to its inversion-related molecule via a pair of C—H...O hydrogen bonds, forming a dimer.

scholarly journals (E)-N′-(5-Bromo-2-hydroxybenzylidene)-2-(4-isobutylphenyl)propanohydrazide

2012 ◽  
Vol 68 (8) ◽  
pp. o2364-o2365
Author(s):  
Shaaban K. Mohamed ◽  
Peter N. Horton ◽  
Mehmet Akkurt ◽  
Mustafa R. Albayati ◽  
Antar A. Abdelhamid
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Site Occupancy ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Similar Conformation

The title compound, C20H23BrN2O2, containing an ibuprofen core, crystallizes with three independent molecules of similar conformation in the asymmetric unit. In these three molecules, the two benzene rings make dihedral angles of 82.7 (2), 71.2 (2) and 78.0 (3)° with respect to each other. The atoms of the isobutyl groups in two of the molecules are disordered over two positions, with site-occupancy ratios of 0.516 (8):0.484 (8) and 0.580 (8):0.420 (8). In the crystal, molecules are linked by N—H...O, C—H...O and O—H...N hydrogen bonds. Furthermore, C—H...π interactions are also observed.

scholarly journals 2-{(E)-[4-(Diphenylamino)phenyl]iminomethyl}phenol

2014 ◽  
Vol 70 (3) ◽  
pp. o314-o314
Author(s):  
Jiang Chen ◽  
Zhe-Peng Jin ◽  
Bing-Fei Gao ◽  
Jian-Hua Yu ◽  
Jie-Ying Wu
Keyword(s):  
Hydrogen Bond ◽  
Schiff Base ◽  
Benzene Ring ◽  
Torsion Angle ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Significant Difference ◽  
Phenyl Rings ◽  
Independent Molecules

The asymmetric unit of the title Schiff base molecule, C25H20N2O, contains two independent molecules. In each molecule, the C=N bond is in anEconformation. The most significant difference between the two molecules is seen for the dihedral angles between the methoxy-substituted benzene ring and the two phenyl rings, which are 85.5 (1) and 82.3 (1)° in the first molecule, and 49.0 (1) and 40.4 (1)° in the second. This conformational difference is reflected in the central C=N—C...;C torsion angle, which is 28.7 (2)° in the first molecule and −29.8 (3)° in the other. In each molecule, there is an intramolecular O—H...N hydrogen bond.

scholarly journals 5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran

2014 ◽  
Vol 70 (3) ◽  
pp. o258-o258
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Ring Systems ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H17FOS, contains two independent molecules (AandB). The dihedral angles between the benzofuran ring systems [r.m.s. deviations of 0.026 (1), 0.004 (1) and 0.003 (1) Å, respectively, for moleculeA, and 0.002 (1), 0.004 (1) and 0.005 (1) Å forB] and the pendant 4-fluorophenyl and 4-methylphenyl rings are 39.48 (4) and 30.86 (5)°, respectively, for moleculeA, and 33.34 (6) and 20.99 (8)° forB. In the crystal, molecules are linked by weak C—H...F and C—H...π interactions, resulting in a three-dimensional network.

scholarly journals 2-(1,3-Benzodioxol-5-yl)-1H-benzimidazole

2014 ◽  
Vol 70 (2) ◽  
pp. o157-o157
Author(s):  
Nadir Ghichi ◽  
Mohamed Amine Benaouida ◽  
Ali Benosmane ◽  
Ali Benboudiaf ◽  
Hocine Merazig
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title compound, C14H10N2O2, contains two independent molecules. In each molecule, the benzodioxole ring system displays an envelope conformation, with the methylene C atom located at the flap deviating by 0.081 (2) and 0.230 (2) Å from the mean plane formed by the other atoms. The dihedral angles between the benzoimidazole ring system (all atoms) and the benzodioxole benzene ring are 15.35 (6) and 10.99 (7)°. In the crystal, molecules are linked by N—H...N hydrogen bonds into chains running along the [101].

scholarly journals Crystal structure of 1,3-bis(4-hexyl-5-iodothiophen-2-yl)-4,5,6,7-tetrahydro-2-benzothiophene

2014 ◽  
Vol 70 (10) ◽  
pp. o1133-o1134
Author(s):  
Julian Linshoeft ◽  
Christian Näther ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

In the crystal structure of the title compound, C28H36I2S3, a terthiophene monomer, the central thiophene unit is arrangedanti-coplanar to the two outer thiophene rings. There are two crystallographically independent molecules in the asymmetric unit, which show different conformations. In one molecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second molecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two molecules.

scholarly journals 2-[(3S,3aS,5R,8S,8aS)-3,8-Dimethylhexahydro-1H,4H-3a,8a-epoxyazulen-5-yl]propan-2-ol

2014 ◽  
Vol 70 (7) ◽  
pp. o776-o777 ◽  
Author(s):  
Stacey Burrett ◽  
Dennis K. Taylor ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Packing ◽  
Minor Component ◽  
Membered Ring ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Oh Groups ◽  
Compound C ◽  
Independent Molecules ◽  
A Chain ◽  
Independent Chain

Four independent molecules (A–D) comprise the asymmetric unit of the title compound, C15H26O2, which differ only in the relative orientations of the terminal –C(Me)2OH groups [e.g.the range of Cmethylene—Cmethine—Cquaternary—Ohydroxytorsion angles is 52.7 (7)–57.1 (6)°, where the Cmethyleneatom is bound to an epoxide C atom]. The five-membered rings adopt envelope conformations, with the methylene C atom adjacent to the methine C atom being the flap atom in each case. In each molecule, the conformation of the seven-membered ring is a half-chair, with the Cmethylene—Cmethinebond, flanked by methylene C atoms, being the back of the chair. Supramolecular helical chains along thebaxis are found in the crystal packing, sustained by hydroxy–epoxide O—H...O hydrogen bonding. Molecules ofAself-associate into a chain as do those ofD. A third independent chain comprisingBandCmolecules is also formed. The studied crystal is a pseudo-merohedral twin (minor componentca21%).

scholarly journals 2,2′-Bi(9,9-diethylfluorene)

2014 ◽  
Vol 70 (2) ◽  
pp. o185-o185 ◽  
Author(s):  
Ki-Min Park ◽  
Hankook Oh ◽  
Youngjin Kang
Keyword(s):  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Ring Systems ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules

The title compound, C34H34, systematic name 9,9,9′,9′-tetraethyl-2,2′-bi(9H-fluorene), crystallized with two crystallographically independent molecules (AandB) in the asymmetric unit. These differ mainly in the orientation of the lateral ethyl chains: in moleculeA, they are both on the same side of the molecule whereas in moleculeB, one diethylfluorene moiety has undergone a 180° rotation such that the two pairs of ethyl residues appear on opposite sides of the molecule. The fluorene ring systems subtend dihedral angles of 31.37 (4) and 43.18 (3)° in moleculesAandB, respectively. Hence the two fluorene moieties are tilted slightly toward one another. This may be due to the presence of intermolecular C—H...π interactions between neighboring molecules. The lateral ethyl chains (excluding H atoms) are also almost planar, with each pair almost perpendicular to the plane of the fluorene system to which they are attached with dihedral angles between the ethyl and fluorene planes in the range 86.04 (8)–89.5 (1)°.

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