scholarly journals Ethyl 2-(4-cyanophenyl)-1-(4-fluorobenzyl)-1H-benzo[d]imidazole-5-carboxylate

IUCrData ◽  
2016 ◽  
Vol 1 (7) ◽  
Author(s):  
S. Madan Kumar ◽  
Kumar Vasantha ◽  
Poojary Boja ◽  
K. Byrappa ◽  
Ismail Warad
Keyword(s):  
Benzimidazole Derivative ◽  
Imidazole Ring ◽  
Ring System ◽  
Methyl Group ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance

The title benzimidazole derivative, C24H18FN3O2, is T-shaped, with the 4-cyanobenzene and 4-fluorobenzyl rings inclined to the imidazole ring system by 32.89 (10) and 83.63 (10)°, respectively, and by 89.00 (12)° to one another. The terminal methyl group of the ethylcarboxylate group is disordered over three sites and was refined with a fixed occupancy ratio of 1/3:1/3:1/3. In the crystal, molecules are essentially linked by offset π–π interactions, involving inversion-related imidazole rings [inter-centroid distance = 3.763 (1) Å], and stack along theb-axis direction.

scholarly journals 5-Chloro-3-ethylsulfinyl-7-methyl-2-(4-methylphenyl)-1-benzofuran

2014 ◽  
Vol 70 (4) ◽  
pp. o458-o458
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
The Other ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Other Hand ◽  
Centroid Distance ◽  
The Mean

In the title compound, C18H17ClO2S, the dihedral angle between the mean planes of the benzofuran ring system and the methylphenyl ring is 14.50 (4)°. The centroid–centroid distances between the benzene and the methylphenyl rings are 3.827 (2) and 3.741 (2) Å, while the centroid–centroid distance between the furan and methylphenyl rings is 3.843 (2) Å. These distances indicate π–π interactions; on the other hand, the interplanar angles between the benzene and methylphenyl rings, and between the furan and methylphenyl rings are 13.89 (4) and 15.53 (4)°, respectively. In the crystal, the molecules stack along thea-axis direction.

scholarly journals Crystal structures of 3,5-bis[(E)-3-hydroxybenzylidene]-1-methylpiperidin-4-one and 3,5-bis[(E)-2-chlorobenzylidene]-1-methylpiperidin-4-one

2015 ◽  
Vol 71 (12) ◽  
pp. 1488-1492 ◽  
Author(s):  
Yum Eryanti ◽  
Adel Zamri ◽  
Tati Herlina ◽  
Unang Supratman ◽  
Mohd Mustaqim Rosli ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angles ◽  
Equatorial Position ◽  
Methyl Group ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance ◽  
Benzene Rings

The title compounds, C20H19NO3, (1), and C20H17Cl2NO, (2), are the 3-hydroxybenzylidene and 2-chlorobenzylidene derivatives, respectively, of curcumin [systematic name: (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione]. The dihedral angles between the benzene rings in each compound are 21.07 (6)° for (1) and 13.4 (3)° for (2). In both compounds, the piperidinone rings adopt a sofa confirmation and the methyl group attached to the N atom is in an equatorial position. In the crystal of (1), two pairs of O—H...N and O—H...O hydrogen bonds link the molecules, forming chains along [10-1]. The chains are linkedviaC—H...O hydrogen bonds, forming undulating sheets parallel to theacplane. In the crystal of (2), molecules are linked by weak C—H...Cl hydrogen bonds, forming chains along the [204] direction. The chains are linked along thea-axis direction by π–π interactions [inter-centroid distance = 3.779 (4) Å]. For compound (2), the crystal studied was a non-merohedral twin with the refined ratio of the twin components being 0.116 (6):0.886 (6).

scholarly journals Ethyl 1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Yassir Filali Baba ◽  
Youssef Kandri Rodi ◽  
Sonia Hayani ◽  
Jerry P. Jasinski ◽  
Manpreet Kaur ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Mirror Plane ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

The title compound, C13H13NO3, lies on a mirror plane with an intramolecular C—H...O hydrogen bond enclosing anS(6) ring. In the crystal, weak C—H...O hydrogen bonds link the molecules into zigzag chains along thea-axis direction and π–π interactions, with a centroid-to-centroid distance of 3.7003 (2) Å, involving the pyridine and benzene rings of the oxoquinoline ring system, pack the molecules into parallel layers.

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.

scholarly journals Crystal structure of 5-chloro-2,7-dimethyl-3-[(4-methylphenyl)sulfonyl]-1-benzofuran

2014 ◽  
Vol 70 (9) ◽  
pp. o1018-o1019 ◽  
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzofuran ring system [r.m.s. deviation = 0.008 Å] and the 4-methylphenyl ring is 77.29 (4)°. In the crystal, molecules are linked by π–π interactions between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.847 (2) Å] and between the benzene and furan rings of neighbouring molecules [centroid–centroid distance = 3.743 (2) Å]. The molecules are stacked along thea-axis direction. In addition, pairs of C—H...O hydrogen bonds are observed between inversion-related dimers: these generateR22(12) loops.

scholarly journals 2-(2-Fluorophenyl)-5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran

2014 ◽  
Vol 70 (6) ◽  
pp. o659-o659
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C16H12FIO2S, the dihedral angle between the plane of the benzofuran ring system (r.m.s. deviation = 0.023 Å) and that of the 2-fluorophenyl ring is 39.78 (7)°. In the crystal, molecules are linkedviapairs of I...π contacts [3.812 (2) Å] and a π–π interaction between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.821 (2) Å] into inversion dimers. These dimers are further linked by π–π interactions between the furan and benzene rings of neighbouring molecules [centroid–centroid distance = 3.668 (2) Å]. The molecules stack along thea-axis direction. In addition, C—H...O hydrogen bonds are observed between inversion-related dimers.

scholarly journals Crystal structure of 9-(dibromomethyl)-1,1-difluoro-3,7-dimethyl-1H-[1,3,5,2]oxadiazaborinino[3,4-a][1,8]naphthyridin-11-ium-1-uide

2016 ◽  
Vol 72 (11) ◽  
pp. 1642-1644
Author(s):  
Bang Zhong Wang ◽  
Jun Ping Zhou ◽  
Yong Zhou ◽  
Jian Song Luo ◽  
Shao Ming Chi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Mirror Plane ◽  
Supramolecular Network ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance

The molecule of the title 1,8-naphthyridine-BF2derivative, C12H10BBr2F2N3O, is located on a mirror plane running parallel to the entire ring system and the attached methyl C atoms. Individual molecules are stacked along theb-axis direction. The cohesion in the crystal structure is accomplished by C—H...F hydrogen bonds and additional off-set π–π interactions [centroid-to-centroid distance = 3.6392 (9) Å, slippage 0.472 Å], leading to the formation of a three-dimensional supramolecular network.

scholarly journals 5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Srinivasan Bargavi ◽  
Subramani Kandhasamy ◽  
Paramasivam T. Perumal ◽  
Srinivasakannan Lakshmi
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Chlorine Atom ◽  
Ring System ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance ◽  
The Mean ◽  
Isatin Derivative

In the title isatin derivative, C11H6ClNO2, the indoline ring is planar (r.m.s. deviation = 0.009 Å), with the two ketone O atoms lying in the plane and the chlorine atom displaced by 0.036 (1) Å. The dihedral angle between the mean plane of the indoline ring system with that of the propynyl chain is 73 (8)°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming zigzag chains propagating along theb-axis direction. The chains are linkedviaweak π–π interactions [inter-centroid distance = 3.728 (1) Å], forming slabs parallel to thebcplane.

scholarly journals Crystal structure of 3-(2-bromophenylsulfonyl)-2,5,7-trimethyl-1-benzofuran

2014 ◽  
Vol 70 (11) ◽  
pp. o1152-o1152 ◽  
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance

In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzofuran ring system [r.m.s. deviation = 0.016 (2) Å] and the 2-bromophenyl ring is 82.93 (6)°. In the crystal, molecules are linkedviapairs of C—H...π hydrogen bonds and π–π interactions between the benzene and furan rings of neighbouring molecules [centroid–centroid distance = 3.881 (2) Å] into inversion-related dimers along theb-axis direction. These dimers are further linked by short Br...O [3.185 (2) Å] contacts.

scholarly journals (E)-1-Methyl-4-[2-(2-naphthyl)vinyl]pyridinium iodide

2009 ◽  
Vol 65 (6) ◽  
pp. o1406-o1407 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Kullapa Chanawanno ◽  
Suchada Chantrapromma
Keyword(s):  
Crystal Structure ◽  
Minor Component ◽  
Ring System ◽  
Naphthalene Ring ◽  
Methyl Group ◽  
Iodide Ions ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Pyridinium Ring

In the title compound, C18H16N+·I−, the cation is disordered over two orientations related by a 180° rotation about its long axis with occupancies of 0.554 (7) and 0.446 (7). Both disorder components exist in anEconfiguration. The dihedral angle between the pyridinium ring and the naphthalene ring system is 4.7 (6)° in the major disorder component and 1.6 (8)° in the minor component. In the crystal structure, centrosymmetrically related cations are stacked along theaaxis, with significant π–π interactions between the pyridinium ring and the naphthalene ring system [centroid-centroid distance = 3.442 (9) Å]. The iodide ions are located between adjacent columns of cations. The cations are linked to the iodide ions by C—H...I interactions. Weak C—H...π interactions involving the methyl group are also observed.

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