scholarly journals 1-Benzyl-1H-benzotriazole

2012 ◽  
Vol 68 (4) ◽  
pp. o1132-o1132 ◽  
Author(s):  
P. Selvarathy Grace ◽  
Samuel Robinson Jebas ◽  
B. Ravindran Durai Nayagam ◽  
Dieter Schollmeyer
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

In the title compound, C13H11N3, the benzotriazole ring system is essentially planar, with a maximum deviation of 0.0173 (18) Å, and forms a dihedral angle of 75.08 (8)Å with the phenyl ring. In the crystal, pairs of weak C—H...N hydrogen bonds form inversion dimers. In addition, there are weak C—H...π(arene) interactions and weak π–π stacking interactions, with a centroid–centroid distance of 3.673 (11) Å.

scholarly journals Methyl N-{4-[(4-methoxyphenoxy)methyl]-2-oxo-2H-chromen-7-yl}carbamate

2012 ◽  
Vol 68 (6) ◽  
pp. o1734-o1734
Author(s):  
K. Mahesh Kumar ◽  
N. M. Mahabaleshwaraiah ◽  
O. Kotresh ◽  
S Jeyaseelan ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Chromene Ring

In the title compound, C19H17NO6, the dihedral angle between the 2H-chromene ring system and benzene ring is 5.34 (6)°. A short intramolecular C—H...O contact occurs. In the crystal, molecules are linked by N—H...O hydrogen bonds, generating C(8) chains propagating in [010]. The chains are linked by C—H...O interactions and the packing also exhibits π–π stacking interactions between benzene and pyran rings, with a centroid–centroid distance of 3.676 (9) Å.

scholarly journals (7-Chloro-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate

2013 ◽  
Vol 69 (11) ◽  
pp. o1684-o1685
Author(s):  
O. Kotresh ◽  
H. C. Devarajegowda ◽  
Arunkumar Shirahatti ◽  
K. Mahesh Kumar ◽  
N. M. Mahabhaleshwaraiah
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Interplanar Spacing ◽  
Ring System ◽  
Maximum Deviation ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Chromene Ring

In the title compound, C15H14ClNO2S2, the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.0133 (10) Å. Three C atoms and their attached H atoms of the pyrrolidine ring are disordered [occupany ratio 0.874 (7):0.126 (7)] with both disorder components adopting a twisted conformation. The dihedral angle between the 2H-chromene ring system and the major occupancy component of the pyrrolidine ring is 89.45 (7)°. In the crystal, inversion dimers linked by pairs of C—H...S and C—H...O interactions generateR22(24) andR22(10) loops, respectively. Further C—H...O hydrogen bonds link the dimers into [100] chains. C—H...π interactions also occur and there is very weak π–π stacking [interplanar spacing = 3.650 (5) Å; centroid–centroid distance = 4.095 (7) Å] between inversion-related chlorobenzene rings.

scholarly journals N-Ethyl-2-[1-(2-hydroxynaphthalen-1-yl)ethylidene]hydrazinecarbothioamide

2014 ◽  
Vol 70 (6) ◽  
pp. o732-o732 ◽  
Author(s):  
Brian J. Anderson ◽  
Zachary A. Shalit ◽  
Jerry P. Jasinski
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
The Mean

In the title compound, C15H17N3OS, the dihedral angle between the mean planes of the 2-hydroxynapthyl ring system and the hydrazinecarbothioamide group is 73.7 (3)°. In the crystal, weak O—H...S and C—H...O interactions and π–π stacking interactions involving one of the hydroxynapthyl rings with a centroid–centroid distance of 3.6648 (14) Å are observed, forming infinite chains along [010]. In addition, N—H...S interactions occur.

scholarly journals 5,7-Dibromo-8-methoxyquinoline

IUCrData ◽  
2017 ◽  
Vol 2 (5) ◽  
Author(s):  
Ísmail Çelik ◽  
Salih Ökten ◽  
Mehmet Akkurt ◽  
Cem Cüneyt Ersanlı ◽  
Osman Çakmak ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Quinoline Ring ◽  
Axis Direction ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

In the title compound, C10H7Br2NO, the methoxy C atom deviates from the quinoline ring system (r.m.s deviation = 0.003 Å) by 1.204 (4) Å. In the crystal, C—H...O hydrogen bonds link the molecules into infinite chains along theb-axis direction. Aromatic π–π stacking interactions [centroid-to-centroid distance = 3.7659 (19) Å] are also observed.

scholarly journals Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate monohydrate

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Soufiane Akhramez ◽  
Abderrafia Hafid ◽  
Mostafa Khouili ◽  
Olivier Mentre ◽  
El Mostafa Ketatni
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Organic Molecules ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Lattice Water ◽  
Compound C

In the title compound, C17H17N3O3·H2O, the dihedral angle between the 4,6-dimethyl-pyrazolo[3,4-b]pyridine-3-one unit [maximum deviation = 0.048 (2) Å] and the phenyl ring is 5.1 (1)°. The structure is characterized by disorder of the carboxylate O atoms, which are split into two parts with a major component of 0.898 (4). In the crystal, the organic molecules and lattice water molecules are linked via O—H...O, O—H...N and N—H...O hydrogen bonds. The molecules are also linked by C—H...π and weak offset π–π stacking interactions, forming sheets parallel to (001).

scholarly journals Dimethyl (7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)phosphonate

IUCrData ◽  
2017 ◽  
Vol 2 (8) ◽  
Author(s):  
Yunfei Li ◽  
Yongmei Xiao ◽  
Xinchi Zhang ◽  
Liangru Yang ◽  
Jinwei Yuan ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Phosphonate Group ◽  
Compound C ◽  
Π Stacking ◽  
Methoxy Groups ◽  
Coumarin Ring

In the title compound, C12H13O6P, the coumarin ring system is essentially planar [dihedral angle between the rings = 1.32 (16)°] and the methoxy groups and double-bonded O atom of the phosphonate group are disordered over two sets of sites [occupancy ratio 0.537 (2):0.463 (2)]. In the crystal, C—H...O hydrogen bonds involving the disordered phosphonate O atom as acceptor occur, which generate [100] chains. Weak C—H...O and aromatic π–π stacking interactions [minimum centroid–centroid separation = 3.713 (2) Å] are also observed.

scholarly journals 2,5-Dimethylphenyl quinoline-2-carboxylate

2014 ◽  
Vol 70 (2) ◽  
pp. o147-o147 ◽  
Author(s):  
E. Fazal ◽  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
S. Nagarajan ◽  
B. S. Sudha
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Stacking Interactions ◽  
Carboxylate Group ◽  
Quinoline Ring ◽  
Compound C ◽  
Π Stacking ◽  
The Mean

In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 78.8 (1)°. The mean plane of the carboxylate group is twisted from the mean planes of the quinoline ring system and phenyl ring by 1.5 (9) and 77.6 (4)°, respectively. In the crystal, molecules are linked by weak C—H...O interactions, generatingC(8) chains along [001]. Weak π–π stacking interactions are also observed [centroid–centroid separation = 3.6238 (12) Å].

scholarly journals 1-(4-Chlorophenyl)-1H-1,2,4-triazol-5(4H)-one

2014 ◽  
Vol 70 (4) ◽  
pp. o499-o499
Author(s):  
Pramod P. Kattimani ◽  
Ravindra R. Kamble ◽  
Mahadev N. Kumbar ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intramolecular C—H...O interaction closes anS(6) ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds generateR22(8) loops and C—H...O interactions link the dimers into [100] chains. Weak π–π stacking interactions [centroid–centroid distance = 3.644 (1) Å] are also observed.

scholarly journals 6,7-Dichloro-3-(2,4-dichlorobenzyl)quinoxalin-2(1H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2481-o2481
Author(s):  
Jinpeng Zhang ◽  
Yinan Wang ◽  
Qian Wang ◽  
Lichun Xu
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Ring System ◽  
Stacking Interactions ◽  
Pyrazine Ring ◽  
Compound C ◽  
Π Stacking ◽  
Quinoxaline Ring

In the title compound, C15H8Cl4N2O, the quinoxaline ring system is almost planar, with a dihedral angle between the benzene and pyrazine rings of 3.1 (2)°. The 2,4-dichlorophenyl ring is approximately perpendicular to the pyrazine ring, with a dihedral angle of 86.47 (13)° between them. The crystal packing features intermolecular N—H...O hydrogen bonds and π–π stacking interactions, with centroid–centroid distances in the range 3.699 (3)–4.054 (3) Å.

scholarly journals 2-(Naphthalene-2-sulfonamido)-3-phenylpropanoic acid

2013 ◽  
Vol 69 (2) ◽  
pp. o194-o194 ◽  
Author(s):  
Hafiz Mubashar-ur-Rehman ◽  
Muhammad Nadeem Arshad ◽  
Abdullah M. Asiri ◽  
Islam Ullah Khan ◽  
Muhammad Bilal
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Naphthalene Ring ◽  
Compound C ◽  
Π Stacking

In the title compound, C19H17NO4S, the phenyl ring and the naphthalene ring system are oriented at a dihedral angle of 4.12 (2)° and the molecule adopts a U-shaped conformation. The Cc—C—N—S (c = carboxy) torsion angle is 90.98 (15)°. In the crystal, molecules are linked by O—H...O and N—H...O hydrogen bonds, resulting in (100) chains incorporating centrosymmetricR22(14) andR22(10) loops. Weak aromatic π–π stacking is also observed [centroid–centroid separations = 3.963 (2) and 3.932 (2) Å].

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