scholarly journals Crystal structure of 3-(3,4-dimethylanilino)-2-benzofuran-1(3H)-one

2015 ◽  
Vol 71 (6) ◽  
pp. o413-o413
Author(s):  
Muhammad Salim ◽  
Muhammad Nawaz Tahir ◽  
Muhammad Shahid ◽  
Munawar Ali Munawar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Benzene Ring ◽  
Title Compound ◽  
Methyl Groups ◽  
Stacking Interactions ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C16H15NO2, the 2-benzofuran-1(3H)-one and 3,4-dimethylaniline fragments are oriented with a dihedral angle of 89.12 (5)°. N—H...O hydrogen-bond interactions join molecules intoC(6) chains propagating along theaaxis. In addition, there are π–π stacking interactions between the 2-benzofuranone benzene rings [centroid–centroid distance = 3.7870 (13) Å] and C—H...π interactions between one of the methyl groups and the 3,4-dimethylaniline benzene ring.

scholarly journals [(1R*,3S*,4S*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate

IUCrData ◽  
2020 ◽  
Vol 5 (2) ◽  
Author(s):  
Alan J. Lough ◽  
Angel Ho ◽  
William Tam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Centroid

The relative stereo- and regiochemistry of the racemic title compound, C25H19NO7, were established from the crystal structure. The fused benzene ring forms dihedral angles of 77.3 (1) and 60.3 (1)° with the hydroxy-substituted benzene ring and the nitro-substituted benzene ring, respectively. The dihedral angle between the hydroxy-substituted benzene ring and the nitro-substituted benzene ring is 76.4 (1)°. An intramolecular O—H...O hydrogen bond closes an S(6) ring. In the crystal, weak C—H...O hydrogen bonds connect the molecules, forming layers parallel to (100). Within these layers, there are weak π–π stacking interactions with a ring centroid–ring centroid distance of 3.555 (1) Å.

scholarly journals 2,4-Dibromo-2,3-dihydro-1H-inden-1-yl acetate

2012 ◽  
Vol 68 (6) ◽  
pp. o1884-o1884 ◽  
Author(s):  
Ísmail Çelik ◽  
Mehmet Akkurt ◽  
Makbule Yilmaz ◽  
Ahmet Tutar ◽  
Ramazan Erenler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Cyclopentene Ring

In the title compound, C11H10Br2O2, the cyclopentene ring fused to the benzene ring adopts an envelope conformation, with the C atom attached to the Br atom as the flap. The crystal structure does not exhibit any classical hydrogen bonds. The molecular packing is stabilized by van der Waals forces and π–π stacking interactions with a centroid–centroid distance of 3.811 (4) Å.

scholarly journals Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol

2014 ◽  
Vol 70 (10) ◽  
pp. o1106-o1106
Author(s):  
Yong-Le Zhang ◽  
Chuang Zhang ◽  
Wei Guo ◽  
Jing Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

scholarly journals 3-Acetyl-1-(3-methylphenyl)thiourea

2012 ◽  
Vol 68 (8) ◽  
pp. o2574-o2574 ◽  
Author(s):  
B. Thimme Gowda ◽  
Sabine Foro ◽  
Sharatha Kumar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Side Chain ◽  
Maximum Deviation ◽  
Methyl Groups ◽  
Compound C ◽  
Ring Motif

In the crystal structure of the title compound, C10H12N2OS, the conformation of the two N—H bonds areantito each other. The amide C=O and the C=S are are alsoantito each other. The N—H bond adjacent to the benzene ring issynto them-methyl groups. The dihedral angle between the benzene ring and the side chain [mean plane of atoms C—C(O)N—C—N; maximum deviation 0.029 (2) Å] is 14.30 (7)°. There is an intramolecular N—H...O hydrogen bond generating anS(6) ring motif. In the crystal, the molecules are linkedviaN—H...) hydrogen bonds, forming chains propagating along [001]. The S atom is disordered and was refined using a split model [occupancy ratio 0.56 (4):0.44 (4)].

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 N-Methyl-N-nitroso-p-toluenesulfonamide

2014 ◽  
Vol 70 (7) ◽  
pp. o782-o782
Author(s):  
Kartik Rai ◽  
Vincent Wu ◽  
Priya Gupta ◽  
David A. Laviska ◽  
Benny C. Chan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Methyl Groups ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

The crystal structure of the title compound, C8H10N2O3S, displays predominant C—H...O hydrogen-bonding and π–π stacking interactions. The hydrogen bonds are between the O atoms of the sulfonyl group and H atoms on methyl groups. The π–π stacking interactions occur between adjacent aromatic rings, with a centroid–centroid distance of 3.868 (11) Å. These interactions lead to the formation of chains parallel to (101).

scholarly journals Crystal structure of (Z)-3-[5-chloro-2-(prop-2-ynyloxy)phenyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

2015 ◽  
Vol 71 (8) ◽  
pp. o556-o557
Author(s):  
Aarti Dalal ◽  
Ramesh C. Kamboj ◽  
Dinesh Kumar ◽  
Mahendra Kumar Sharma ◽  
Nagendran Selvarajan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Photochemical Transformation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

The title compound, C19H12ClF3O3, obtained by the photochemical transformation of 2-[5-chloro-2-(prop-2-ynyloxy)benzoyl]-3-[4-(trifluoromethyl)phenyl]oxirane adopts aZconformation with respect to the enolic C=C double bond. The dihedral angle between the benzene rings is 12.25 (16)° and an intramolecular O—H...O hydrogen bond closes anS(6) ring. An intramolecular C—H...O interaction also leads to anS(6) ring. In the crystal, very weak C—H...O interactions and short Cl...Cl contacts [3.3221 (16) Å] are seen, as well as weak aromatic π–π stacking interactions [centroid–centroid separation = 3.879 (2) Å].

scholarly journals 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione

2012 ◽  
Vol 68 (6) ◽  
pp. o1674-o1674 ◽  
Author(s):  
Xin Wu ◽  
Cai-Xia Yuan ◽  
Ling Ma ◽  
Kai-Lu Zhai ◽  
Miao-Li Zhu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C12H13BrN4OS, contains two independent molecules in which the dihedral angles between the triazole and benzene rings are 2.9 (3) and 7.5 (3)°. The thione group is of the form R 2C=S. An intramolecular O—H...N hydrogen bond occurs in each molecule. The crystal structure features weak N—H...S interactions and π–π stacking of the benzene rings [centroid–centroid distance = 3.667 (3) Å].

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 2-[5-(2-Methylphenyl)-3-(2-methylstyryl)-4,5-dihydro-1H-pyrazol-1-yl]-6-(thiophen-2-yl)-4-(trifluoromethyl)pyrimidine chloroform monosolvate

2014 ◽  
Vol 70 (7) ◽  
pp. o789-o790 ◽  
Author(s):  
Alex Fabiani Claro Flores ◽  
Darlene Correia Flores ◽  
Juliano Rosa de Menezes Vicenti ◽  
Patrick Teixeira Campos
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Pyrimidine Ring ◽  
Dihedral Angles ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Benzene Rings

In the crystal structure of the title compound, C28H23F3N4S·CHCl3, the chloroform solvate molecules connect the pyrimidine molecules into chains along [101] through weak C—H...N and C—H...Cl hydrogen-bond interactions. There are further connections between adjacent chains through F...Cl halogen contacts of 3.185 (3) Å, with the –CF3group presenting a significant short F...F interchain distance of 2.712 (4) Å. The five-membered pyrazole ring is approximately planar (r.m.s. deviation = 0.050 Å). The pyrimidine ring makes dihedral angles of 84.15 (8) and 4.56 (8)° with the benzene rings.

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