scholarly journals (1H-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethylpropanoate

2012 ◽  
Vol 68 (4) ◽  
pp. o1066-o1066 ◽  
Author(s):  
Sen Xu ◽  
Yingzhong Shen
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Ester Group ◽  
Side Chain ◽  
Methyl Groups ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C12H15N3O2, the dihedral angle between the mean planes of the benzene and triazole rings is 0.331 (53) °. The side chain of the pivalate unit forms a dihedral angle of 69.04 (12)° with the benzotriazole unit. The ester group and two methyl groups of the pivalate unit are disordered with an occupancy ratio of 0.731 (3):0.269 (3). In the crystal, weak π–π stacking interactions are observed between inversion-related benzene rings [centroid–centroid distance = 3.9040 (1) Å].

scholarly journals (2E)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

2012 ◽  
Vol 68 (4) ◽  
pp. o1163-o1163
Author(s):  
A. S. Praveen ◽  
Jerry P. Jasinski ◽  
James A. Golen ◽  
H. S. Yathirajan ◽  
B. Narayana
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Crystal Stability ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean ◽  
Independent Molecules

There are two independent molecules in the asymmetric unit of the title compound, C16H11Cl2FO2. The F atom equally populates bothmetapositions of the 6-dichloro-3-fluorophenyl ring in each molecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5 (2) and 89.8 (8)°in the two molecules. In the crystal, weak C—H...F and C—H...O interactions involving the half-occupied H and F atoms are observed. Weak π–π stacking interactions [centroid—centroid distance = 3.150 (2) Å] also contribute to the crystal stability.

scholarly journals 4-Formyl-2-nitrophenyl 2-chlorobenzoate

2013 ◽  
Vol 69 (12) ◽  
pp. o1806-o1806 ◽  
Author(s):  
Rodolfo Moreno-Fuquen ◽  
Geraldine Hernandez ◽  
Javier Ellena ◽  
Carlos A. De Simone ◽  
Juan C. Tenorio
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ester Group ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

In the title compound, C14H8ClNO5, the benzene rings form a dihedral angle of 19.55 (9)°. The mean plane of the central ester group [r.m.s. deviation = 0.024 Å] forms dihedral angles of 53.28 (13) and 36.93 (16)°, respectively, with the nitro- and chloro-substituted rings. The nitro group forms a dihedral angle of 19.24 (19)° with the benzene ring to which it is attached. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, formingC(7) chains, which run along [100].

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 Crystal structure of 2,5-dimethyl-3-(3-methylphenylsulfonyl)-1-benzofuran

2014 ◽  
Vol 70 (9) ◽  
pp. o1073-o1074 ◽  
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Methyl Groups ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
A Chain

In the title compound, C17H16O3S, the dihedral angle between the plane of the benzofuran ring system [r.m.s. deviation = 0.010 (1) Å] and that of the 3-methylphenyl ring is 79.09 (5)°. Intramolecular C—H...O hydrogen bonds are observed. In the crystal, molecules are connected into a chain along thec-axis direction by two different pairs of inversion-generated interactions: C—H...π hydrogen bonds between the methyl groups and the benzene rings of the 3-methylphenyl fragments and π–π interactions between the benzene and furan rings of neighbouring molecules [centroid–centroid distance = 3.673 (2) Å].

scholarly journals 1-(4-Bromophenylsulfinyl)-2-methylnaphtho[2,1-b]furan

2012 ◽  
Vol 68 (4) ◽  
pp. o1246-o1246
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Interplanar Distance ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C19H13BrO2S, the 4-bromophenyl ring makes a dihedral angle of 83.75 (4)° with the mean plane of the naphthofuran fragment [r.m.s. deviation = 0.024 (2) Å]. In the crystal, molecules are linkedviapairs of C—H...O hydrogen bonds, forming inversion dimers. These dimers are connected by weak π–π interactions between the central naphthofuran benzene rings of neighbouring molecules [centroid–centroid distance = 3.483 (2) Å, interplanar distance = 3.416 (2) Å and slippage = 0.680 (2) 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 8-Fluoro-4-oxo-4H-chromene-3-carbaldehyde

2014 ◽  
Vol 70 (7) ◽  
pp. o774-o774 ◽  
Author(s):  
Yoshinobu Ishikawa
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Stacking Interactions ◽  
Formyl Group ◽  
Torsion Angles ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C10H5FO3, the non-H atoms of the 8-fluorochromone unit are essentially coplanar (r.m.s. deviation = 0.0259 Å), with a largest deviation from the mean plane of 0.0660 (12) Å for the chromone carbonyl O atom. The formyl group is twisted with respect to the attached ring [C—C—C—O torsion angles = −11.00 (19) and 170.81 (11)°]. In the crystal, molecules are linkedviaweak C—H...O hydrogen bonds along theaaxis and [-101], forming corrugated layers parallel to (010). In addition, π–π stacking interactions [centroid–centroid distance between the planes of the pyran and benzene rings = 3.519 (2) Å] are observed between these layers.

scholarly journals (Z)-2-Benzylidene-3-n-butoxy-2H-1,4-benzothiazine

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Nada Kheira Sebbar ◽  
Mohamed Ellouz ◽  
Younes Ouzidan ◽  
Manpreet Kaur ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Ring Motif

In the title compound, C19H19NOS, the thiazin-3-one ring of the 1,4-thiazin-3-one moiety adopts a screw-boat conformation. The dihedral angle between the benzene rings is 31.0 (5)°. An intramolecular C—H...S hydrogen bond forms anS(6) ring motif. In the crystal, C—H...π(ring) contacts form inversion dimers and weak π–π stacking interactions, with a centroid-to-centroid distance of 3.8766 (2) Å, also occur.

scholarly journals 1-(3,4-Dimethoxyphenyl)-3-phenylprop-2-en-1-one

2014 ◽  
Vol 70 (3) ◽  
pp. o368-o368
Author(s):  
Basavaiah Umesha ◽  
Yeriyur Basavaiah Basavaraju ◽  
Manpreet Kaur ◽  
Hemmige S. Yathirajan ◽  
Jerry P. Jasinski
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Stacking Interactions ◽  
Torsion Angles ◽  
Ketone Group ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings ◽  
The Mean

In the title compound, C17H16O3, the dihedral angle between the mean planes of the benzene rings is 57.1 (1)°. The mean plane of the ketone group is twisted by 10.0 (5)° from that of the dimethoxyphenyl ring. The two dimethoxyphenyl groups are twisted slighly from the mean plane of the phenyl ring, with C—O—C—C torsion angles of 6.4 (2) and −7.9 (2)° [r.m.s. deviations = 0.15 (3) and 0.18 (3) Å for the two methoxy C atoms]. In the crystal, weak centroid–centroid π–π stacking interactions, with intercentroid distances of 3.8939 (11) and 3.9430 (10) Å are observed.

scholarly journals 5-Fluoro-2-methyl-3-(3-methylphenylsulfonyl)-1-benzofuran

2014 ◽  
Vol 70 (4) ◽  
pp. o482-o482
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C16H13FO3S, the dihedral angle between the mean planes of the benzofuran ring system and the 3-methylphenyl ring is 80.96 (4)°. In the crystal, molecules are linkedviapairs of π–π interactions between furan and benzene rings, with centroid–centroid distances of 3.758 (1) and 3.771 (1) Å. A similar interaction is found between furan rings, with a centroid–centroid distance of 3.661 (1) Å between neighbouring molecules. The molecules stack along thea-axis direction. In addition, C—H...O and C—H...π hydrogen bonds are observed between inversion-related dimers.

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