scholarly journals Methyl (6R*,6aR*,12bR*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1H,6H-chromeno[4′,3′:4,5]pyrano[2,3-d]pyrimidine-6a-carboxylate

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
S. Gomathi ◽  
Era Dravida Thendral ◽  
G. Sivakumar ◽  
V. Sabari ◽  
G. Usha
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Ring System ◽  
Dihedral Angles ◽  
Pyran Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Chromene Ring

In the title compound, C24H24N2O6, the mean planes of the pyran rings (AandB) are inclined to one another by 69.2 (1)°, while the aromatic ring (D) of the chromene ring system makes dihedral angles of 63.42 (11) and 66.81 (12)° with the pyrimidine (C) and benzene (E) rings, respectively. Pyran ringAhas an half-chair conformation, while pyran ringBhas an envelope conformation, with the spiro C atom as the flap. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a supramolecular three-dimensional network. There are also a number of C—H...π interactions present.

scholarly journals 3-(3-Bromophenylsulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran

2014 ◽  
Vol 70 (3) ◽  
pp. o309-o309 ◽  
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Interplanar Distance ◽  
Ring System ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean

In the title compound, C21H21BrO2S, the cyclohexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.178 (2) Å] of the benzofuran ring system and the mean plane of the 3-bromophenyl ring is 86.52 (6)°. In the crystal, molecules are linked by weak C—H...O and C—H...π hydrogen bonds, and by a slipped π–π interaction between the furan rings of neighbouring molecules [centroid–centroid distance = 3.518 (3) Å, interplanar distance = 3.471 (3) Å and slippage = 0.573 (3) Å], resulting in a three-dimensional network.

scholarly journals 3′-(4-Chlorophenyl)-4′-phenyl-3H,4′H-spiro[benzo[b]thiophene-2,5′-isoxazol]-3-one

IUCrData ◽  
2017 ◽  
Vol 2 (5) ◽  
Author(s):  
Mohamed Bakhouch ◽  
Mohamed El Yazidi ◽  
Ghali Al Houari ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

The molecule of the title compound, C22H14ClNO2S, is built up from an isoxazole ring linked to a benzothiophene ring system with additional phenyl and 4-chlorophenyl substituents. The benzothiophene system is virtually planar with the largest deviation from the mean plane being 0.041 (2) Å, while the isoxazole ring adopts an envelope conformation. The plane of the benzothiophene ring system is almost perpendicular to those of the phenyl and the 4-chlorophenyl rings, with dihedral angles of 64.76 (10) and 82.81 (10)°, respectively, between them. The phenyl ring is inclined by 85.76 (12)° to the plane of the 4-chlorophenyl ring, which in turn lies close to the plane of the isoxazole ring. In the crystal, molecules are linked by weak C—H...O hydrogen bonds and offset π–π interactions between the aromatic rings of adjacent benzothiophene ring systems. These combine to form a three-dimensional network structure.

scholarly journals Crystal structure of 5-(1-benzofuran-2-yl)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-ol

2015 ◽  
Vol 71 (7) ◽  
pp. o492-o493
Author(s):  
A. J. Ravi ◽  
A. C. Vinayaka ◽  
S. Jeyaseelan ◽  
M. P. Sadashiva ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

In the title compound, C18H15NO3, the isoxazole moiety adopts a shallow envelope conformation, with the C atom bearing the OH group displaced by 0.148 (1) Å from the mean plane through the other four atoms. The mean plane of this ring (all atoms) subtends dihedral angles of 87.19 (6) and 15.51 (7)° with the benzofuran ring system (r.m.s. deviation = 0.007 Å) and the 4-methylphenyl ring, respectively. In the crystal, molecules are linked by O—H...N hydrogen bonds, generating [001]C(5) chains, with adjacent molecules in the chain related byc-glide symmetry. Weak C—H...O interactions link the chains into a three-dimensional network.

scholarly journals 9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[c]chromene-3,2′-[1,3]dioxolane]

IUCrData ◽  
2017 ◽  
Vol 2 (1) ◽  
Author(s):  
I. Ayswariya ◽  
P. Rajalakshmi ◽  
R.V. Krishnakumar ◽  
N. Srinivasan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Ring System ◽  
Pyran Ring ◽  
Compound C ◽  
Cyclohexene Ring ◽  
The Mean ◽  
Chromene Ring

In the title compound, C15H15FO3, the dihedral angle between the mean plane through all the non-H atoms of the dioxolane ring with those of the rest of the atoms of the chromene ring system, including the substituent F atom, is 81.1 (1)°. The pyran ring has an envelope conformation with the O atom as the flap. The cyclohexene ring has a half-chair conformation, while the dioxolane ring has a twisted conformation on an –O—CH2– bond. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming chains along [100]. The chains are linked by C—H...π interactions, involving the fluorobenzene ring, forming layers parallel to theacplane.

scholarly journals 5-Bromo-1-octylindoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Yassine Kharbach ◽  
Youssef Kandri Rodi ◽  
Frédéric Capet ◽  
El Mokhtar Essassi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

The title compound, C16H20BrNO2, crystallizes with two molecules in the asymmetric unit. The indoline ring system and the two ketone O atoms are nearly coplanar, with the largest deviations from the mean plane being 0.077 (2) and 0.055 (2) Å in the two molecules. In each molecule, the mean plane through the octyl chain is nearly perpendicular to the mean plane of the indoline ring system, as indicated by the dihedral angles between them of 86.6 (1) and 76.1 (1)°. In the crystal, molecules are linked by week C—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals 2-Thioureido-1H-benzimidazol-3-ium chloride monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. o553-o553
Author(s):  
C. N. Sundaresan ◽  
Dheeraj Kumar Singh ◽  
Jagadeesh Babu Nanubolu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Water Molecules ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean ◽  
Chloride Monohydrate

In the title compound, C8H9N4S+·Cl−·H2O, the cation is approximately planar, with a dihedral angle of 7.71 (8)° between the mean planes of the benzoimidazole ring system and the thiourea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O—H...Cl, N—H...O, N—H...Cl and N—H...S hydrogen bonds into a three-dimensional network. π–π stacking is observed between the benzene and imidazole rings of neighbouring molecules, the centroid–centroid distance being 3.5774 (11) Å.

scholarly journals Crystal structure of (7-methyl-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbodithioate

2015 ◽  
Vol 71 (8) ◽  
pp. o606-o607
Author(s):  
K. R. Roopashree ◽  
T. G. Meenakshi ◽  
K. Mahesh Kumar ◽  
O. Kotresh ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Chair Conformation ◽  
Ring System ◽  
Piperidine Ring ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean ◽  
Chromene Ring

In the title compound, C17H19NO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.0383 (28) Å, and the piperidine ring adopts a chair conformation. The 2H-chromene ring makes dihedral angles of 32.89 (16) and 67.33 (8)°, respectively, with the mean planes of the piperidine ring and the carbodithioate group. In the crystal, C—H...O and weak C—H...S hydrogen bonds link the molecules into chains along [001]. The crystal structure also features C—H...π and π–π interactions, with a centroid–centroid distance of 3.7097 (17) Å.

scholarly journals 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2H-1,4-benzoxazin-2-ol

2014 ◽  
Vol 70 (8) ◽  
pp. o863-o864 ◽  
Author(s):  
Louisa Chouguiat ◽  
Raouf Boulcina ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Abdelmadjid Debache
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Oxazine Ring ◽  
The Mean

The title compound, C21H18N2O4, crystallizes with two independent molecules (AandB) in the asymmetric unit. In both molecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitrobenzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.72 (15) and 82.69 (15)°, respectively, in molecule A, and 85.79 (15) and 87.72 (15)°, respectively, in molecule B. The main difference in the conformation of the two molecules concerns the dihedral angle between the nitrobenzyl ring and the phenyl ring,viz.79.67 (18) in moleculeAand 71.13 (18)° in moleculeB. In the crystal, theAandBmolecules are linked by an O—H...O hydrogen bond. These units are then linkedviaC—H...O hydrogen bonds, forming sheets lying parallel to (010). Further C—H...O hydrogen bonds link the sheets to form a three-dimensional network. There are also O—H...π and C—H...π interactions present, reinforcing the three-dimensional structure.

scholarly journals 1,4-Dihydroxy-2,3-dinitro-9,10-anthraquinone

IUCrData ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Wataru Furukawa ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Chitoshi Kitamura
Keyword(s):  
Hydrogen Bonds ◽  
Network Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Dimensional Network

In the title compound, C14H6N2O8, the anthraquinone unit is essentially planar [maximum deviation = 0.0645 (10) Å], and there are two intramolecular O–H...O hydrogen bonds formingS(6) motifs. The planes of the two nitro substituents make dihedral angles of 54.77 (8) and 55.60 (3)° with the anthraquinone ring system. In the crystal, molecules are linked by short intermolecular O...O contacts, leading to a three-dimensional network structure.

scholarly journals (E)-2-Phenyl-N-(thiophen-2-ylmethylidene)imidazo[1,2-a]pyridin-3-amine

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Abdelmalik Elaatiaoui ◽  
Fouad Elkalai ◽  
Noureddine Benchat ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Fused Ring ◽  
Phenyl Rings ◽  
The Mean ◽  
Fused Ring System

The asymmetric unit of the title compound, C18H13N3S, is build up from two independent molecules slightly inclined to each other. In each molecule, the imidazo[1,2-a]pyridine ring system is almost planar, with the largest deviation from the mean plane being 0.022 (1) Å in the first molecule and 0.018 (1) Å in the second molecule. The fused-ring system belonging to the first molecule makes dihedral angles of 24.06 (7) and 40.52 (8)° with the thiophenyl and phenyl rings, respectively. The corresponding values observed in the second molecule are nearly the same, namely 25.20 (7) and 38.99 (7)°, respectively. The dihedral angle between the thiophenyl and phenyl rings is 63.47 (9)° in the first molecule and 47.49 (9)° in the second. The cohesion of the crystal structure is ensured by two C—H...N hydrogen bonds between molecules and by three C—H...π interactions, forming a three-dimensional network.

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