scholarly journals 4-[(1-Benzyl-1,2,3-triazol-5-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

2014 ◽  
Vol 70 (3) ◽  
pp. o363-o364
Author(s):  
Nada Kheira Sebbar ◽  
Mohammed El Fal ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Triazole Ring ◽  
The Other ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Similar Conformation ◽  
Membered Heterocycle

The asymmetric unit of the title compound, C18H16N4OS, contains two independent molecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation in both molecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one molecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, molecules are linked by C—H...N and C—H...O hydrogen bonds into chains parallel to thea-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).

scholarly journals 4-{[(E)-(4-Chlorophenyl)methylidene]amino}-3-{2-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,2,4-triazole-5(4H)-thione

2009 ◽  
Vol 65 (6) ◽  
pp. o1242-o1243 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Samuel Robinson Jebas ◽  
K. V Sujith ◽  
Balakrishna Kalluraya
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Triazole Ring ◽  
The Other ◽  
Dihedral Angles ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C21H23ClN4S, contains nine crystallographically independent molecules, labelledAtoI. The orientation of the 2-[4-(2-methylpropyl)phenyl]ethyl unit with respect to the rest of the molecule is significantly different in moleculesE,F,HandIcompared to the other independent molecules. The isobutyl group of moleculeBis disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chlorophenyl and methylpropylphenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in moleculeA[9.15 (11) and 80.37 (11)° inB, 7.14 (11) and 84.06 (11)° inC, 25.76 (11) and 76.59 (11)° inD, 13.68 (11) and 76.82 (10)° inE, 8.38 (11) and 69.77 (10)° inF, 30.34 (11) and 78.12 (11)° inG, 21.20 (11) and 71.58 (10)° inH, and 27.65 (11) and 65.23 (11)° inI]. In each independent molecule, a C—H...S hydrogen bond is observed. The crystal packing is stabilized by N—H...S and C—H...S hydrogen bonds, and by C—H...π interactions involving the methylpropylphenyl ring.

scholarly journals (Z)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one

2012 ◽  
Vol 68 (6) ◽  
pp. o1828-o1828
Author(s):  
Xin-Mei Peng ◽  
Ben-Tao Yin ◽  
Cheng-He Zhou
Keyword(s):  
Title Compound ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent molecules. In each molecule, the C=C bond has a cis conformation with respect to the triazole and chlorophenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chlorophenyl benzene rings, respectively, are 20.10 (14) and 73.22 (15), 25.31 (15) and 84.44 (15), and 16.44 (13) and 61.72 (14)° in the three molecules while the dihedral angles between the benzene rings are 66.54 (13), 85.82 (12) and 58.37 (12)°.

scholarly journals A second monoclinic polymorph for 3-amino-1-(4-methoxyphenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1157-o1158
Author(s):  
Abdullah M. Asiri ◽  
Hassan M. Faidallah ◽  
Khalid A. Alamry ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C23H17N3O, has been previously described in a monoclinicP21/cpolymorph withZ= 4 [Asiri, Al-Youbi, Faidallah, Ng & Tiekink (2011).Acta Cryst. E67, o2449]. In the new monoclinicP21/nform, withZ= 8, there are two independent molecules,AandB, in the asymmetric unit. In both molecules, the cyclohexa-1,3-diene ring has a screw-boat conformation, whereas it is a distorted half-chair in the original polymorph. There is a fold in each molecule, as indicated by the dihedral angle between the benzene rings of the 1,2-dihydronaphthalene and aniline residues of 33.19 (10)° (moleculeA) and 30.6 (10)° (moleculeB). The methoxybenzene ring is twisted out of the plane of the aniline residue to which it is connected [dihedral angles = 49.22 (10) and 73.27 (10)°, inAandBrespectively]. In the crystal, the two independent molecules self-associateviaN—H...N hydrogen bonds, generating a 12-membered {...HNC3N}2synthon. These are connected into a supramolecular tape in the (-101) plane by N—H...O(methoxy) interactions. In theP21/cpolymorph, supramolecular layers are formed by N—H...N and N—H...O interactions.

scholarly journals 1-[(3-Benzyloxy-2-nitrophenoxy)methyl]benzene

2012 ◽  
Vol 68 (8) ◽  
pp. o2317-o2318
Author(s):  
Hoong-Kun Fun ◽  
Suhana Arshad ◽  
S. R. Ubaradka ◽  
Prakash Shetty ◽  
Arun M. Isloor
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Methyl Benzene

The asymmetric unit of the title compound, C20H17NO4, consists of two crystallographically independent molecules. In one of the molecules, the central benzene ring forms dihedral angles of 2.26 (6) and 58.68 (6)° with the terminal benzene rings and the dihedral angle between the terminal benzene rings is 56.45 (6)°. The corresponding values for the other molecule are 35.17 (6), 70.97 (6) and 69.62 (6)°, respectively. In the crystal, an inversion dimer linked by a pair of C—H...O hydrogen bonds occurs for one of the unique molecules. C—H...π and π–π [centroid–centroid distances = 3.7113 (8) and 3.7216 (7) Å] interactions link the components into a three-dimensional network.

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.

1,2-Bis[5-(2,4-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound

2006 ◽  
Vol 62 (7) ◽  
pp. o3028-o3030 ◽  
Author(s):  
Gang Liu ◽  
Chun-Yan Xu ◽  
Shou-Zhi Pu ◽  
Jing-Kun Xu
Keyword(s):  
Optoelectronic Device ◽  
Optical Recording ◽  
The Other ◽  
Dihedral Angles ◽  
Recording Media ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Cyclopentene Ring

The title compound, C27H14F10S2, is a new symmetrical photochromic diarylethene derivative which can be used potentially for optical recording media and other optoelectronic device materials. There are two independent molecules in the asymmetric unit. Both adopt a photoactive antiparallel conformation. The distances between the reactive C atoms in the two molecules are 3.664 (7) and 3.621 (7) Å. For one molecule, the dihedral angles between the central cyclopentene ring and the thiophene rings are 46.4 (9) and 51.9 (9)°, and those between the thiophene rings and the adjacent benzene rings are 2.1 (8) and 18.9 (8)°. For the other molecule, the dihedral angles between the central cyclopentene ring and the thiophene rings are 134.5 (9) and 44.3 (9)°, and those between the thiophene rings and the adjacent benzene rings are 2.7 (8) and 27.7 (8)°.

scholarly journals Ethyl 6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

2013 ◽  
Vol 69 (12) ◽  
pp. o1839-o1840 ◽  
Author(s):  
M. Sapnakumari ◽  
B. Narayana ◽  
H.S. Yathirajan ◽  
Jerry P. Jasinski ◽  
Ray J. Butcher
Keyword(s):  
Minor Component ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzene Rings ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title compound, C21H18ClFO3, contains two independent molecules. In one molecule (A), the 4-chlorophenyl, oxocyclohex-3-ene, carboxylate, and ethyl groups were refined as disordered over two sets of sites with a 0.684 (5):0.316 (5) ratio. The cyclohexene ring in the disordered molecule is in a slightly distorted envelope conformation for the major component (with the C atom bound to the carboxylate group being the flap atom) and in a screw-boat conformation for the minor component. In the ordered molecule (B), the cyclohexene ring is in a half-chair conformation. The dihedral angles between the mean planes of the fluoro- and chloro-substituted benzene rings are 89.9 (7) (only the major component is considered forA) and 76.4 (7)° (B). In the crystal, inversion dimers are observed along with weak C—H...O hydrogen bonds, which form chains along [100].

scholarly journals 4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

2014 ◽  
Vol 70 (2) ◽  
pp. o160-o161 ◽  
Author(s):  
Nada Kheira Sebbar ◽  
Abdelfettah Zerzouf ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Membered Heterocycle

In the title compound, C18H16N4OS, the six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, molecules are linked by C—H...N and C—H...O interactions, forming a three-dimensional network.

scholarly journals Crystal structure of 4-({5-[(E)-(3,5-difluorophenyl)diazenyl]-2-hydroxybenzylidene}amino)-2,2,6,6-tetramethylpiperidin-1-oxyl

2015 ◽  
Vol 71 (7) ◽  
pp. 864-866
Author(s):  
Ramazan Tatsız ◽  
Veli T. Kasumov ◽  
Tuncay Tunc ◽  
Tuncer Hökelek
Keyword(s):  
Dihedral Angle ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H25F2N4O2, contains two crystallographically independent molecules. In one molecule, the two benzene rings are oriented at a dihedral angle of 1.93 (10)° and in the other molecule the corresponding dihedral angle is 7.19 (9)°. The piperidine rings in the two molecules adopt a similar distorted chair conformation, and both have pseudo-mirror planes passing through the N—O bonds. An intramolecular O—H...N hydrogen bond between the hydroxy group and the imine N atom is observed in both molecules. In the crystal, weak C—H...O and C—H...F hydrogen bonds, enclosingR22(6) ring motifs, and weak π–π stacking interactions link the molecules into a three-dimensional supramolecular network, with centroid-to-centroid distances between the nearly parallel phenyl and benzene rings of adjacent molecules of 3.975 (2) and 3.782 (2) Å.

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].

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