scholarly journals Crystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one

2018 ◽  
Vol 74 (7) ◽  
pp. 960-963 ◽  
Author(s):  
Fatma Yesilyurt ◽  
Abdullah Aydin ◽  
Halise Inci Gul ◽  
Mehmet Akkurt ◽  
Nefise Dilek Ozcelik
Keyword(s):  
Molecular Conformation ◽  
Theoretical Study ◽  
Thiophene Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Morpholine Ring

In the title compound, C18H19NO3S, the morpholine ring adopts a chair conformation. The thiophene ring forms dihedral angles of 26.04 (9) and 74.07 (10)° with the benzene ring and the mean plane of the morpholine ring, respectively. The molecular conformation is stabilized by an O—H...N hydrogen bond. In the crystal, molecules are connected through C—H...O hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C—H...π interactions involving the benzene rings and the methylene H atoms of the morpholine rings.

scholarly journals {2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone

2014 ◽  
Vol 70 (6) ◽  
pp. o738-o739 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Channappa N. Kavitha ◽  
H. S. Yathirajan ◽  
K. Byrappa
Keyword(s):  
Title Compound ◽  
Thiophene Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzoyl Group ◽  
Phenyl Rings ◽  
The Mean

In the title compound, C22H18N2O3S, disorder is found in the benzoyl group (AandB), as well as for four C atoms of the cyclohexene ring. Two orientations were modeled in a 0.583 (5):0.417 (5) ratio. The cyclohexene ring is in a distorted chair conformation. The dihedral angles between the mean plane of the thiophene ring and the 4-nitrobenzene and phenyl rings are 30.9 (8) and 64.8 (3) (A) and 62.4 (7)° (B). The mean planes of the 4-nitrobenzene and the phenyl rings are almost perpendicular to each other, with dihedral angles of 85.4 (1) (A) and 83.9 (8)° (B). An extensive array of weak C—H...O interactions consolidate molecules into a three-dimensional architecture, forming chains along [001] and [010] and layers parallel to (011).

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 Crystal structure of (+)-(1S,5S,6S,7S,10S,11S,16S)-16-hydroxy-7-(methoxymethoxy)-11,15,18,18-tetramethyl-3,13-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-10-yl benzoate

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Takeshi Oishi ◽  
Keisuke Fukaya ◽  
Takaaki Sato ◽  
Noritaka Chida
Keyword(s):  
Molecular Conformation ◽  
Three Dimensional ◽  
The Other ◽  
Helical Chain ◽  
Compound C ◽  
Dimensional Network ◽  
Twist Conformation ◽  
Tetracyclic System ◽  
The Mean ◽  
Graph Set

In the fused tetracyclic system of the title compound, C29H36O9, the five-membered dioxolane ring adopts a twist conformation; the two adjacent C atoms deviate alternately from the mean plane of the other three atoms by −0.252 (6) and 0.340 (6) Å. The cyclohexane, cyclohexene and central cyclooctane rings show chair, half-chair and boat-chair forms, respectively. There are three intramolecular C—H...O interactions supporting the molecular conformation, with one S(6) and two S(7) graph-set motifs. In the crystal, intermolecular O—H...O hydrogen bonds connect the molecules into a helical chain running along the c-axis direction, generating a C(7) graph-set motif. The chains are further linked by intermolecular C—H...O interactions to construct a three-dimensional network. There is no valid C—H...π interaction.

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 Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate

2014 ◽  
Vol 70 (3) ◽  
pp. o315-o316 ◽  
Author(s):  
Nathan S. Duncan ◽  
Howard D. Beall ◽  
Alison K. Kearns ◽  
Chun Li ◽  
Nicholas R. Natale
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Π Stacking Interaction ◽  
The Mean

The asymmetric unit of the title compound, C21H16ClNO4, contains two independent molecules (AandB), each adopting a conformation wherein the isoxazole ring is roughly orthogonal to the anthrone ring. The dihedral angle between the mean plane of the isoxazole (all atoms) and the mean plane of the anthrone (all atoms) is 88.48 (3)° in one molecule and 89.92 (4)° in the other. The ester is almost coplanar with the isoxazole ring, with mean-plane dihedral angles of 2.48 (15) and 8.62 (5)°. In both molecules, the distance between the ester carbonyl O atom and the anthrone ketone C atom is about 3.3 Å. The anthrone ring is virtually planar (r.m.s. deviations of 0.070 and 0.065 Å) and adopts a shallow boat conformation in each molecule, as evidenced by the sum of the six intra-B-ring torsion angles [41.43 (15) and 34.38 (15)° for moleculesAandB, respectively]. The closest separation between the benzene moieties of anthronesAandBis 5.1162 (7) Å, with an angle of 57.98 (5)°, consistent with an edge-to-face π-stacking interaction. In the crystal, weak C—H...O and C—H...N interactions link the molecules, forming a three-dimensional network.

scholarly journals {2-[(2-Hydroxybenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone

2014 ◽  
Vol 70 (4) ◽  
pp. o476-o477 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Channappa N. Kavitha ◽  
H.S. Yathirajan ◽  
K. Byrappa
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Thiophene Ring ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Compound C ◽  
Cyclohexene Ring ◽  
The Mean

In the title compound, C22H19NO2S, the cyclohexene ring adopts a slightly distorted half-chair conformation. The dihedral angles between the mean planes of the thiophene ring and the phenyl and 2-hydroxyphenyl rings are 70.4 (5) and 12.1 (9)°, respectively. The phenyl and 2-hydroxyphenyl rings are twisted with respect to one another by 81.0 (6)°. A short intramolecular O—H...N hydrogen bond is observed. In the crystal, weak C—H...O interactions link the molecules into zigzag chains diagonally along [100] .

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 (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.

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 Crystal structure of 3-({[(morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate

2014 ◽  
Vol 70 (11) ◽  
pp. 400-402
Author(s):  
Sachin P. Ambekar ◽  
K. Mahesh Kumar ◽  
Arun Kumar M. Shirahatti ◽  
O. Kotresh ◽  
G. N. Anil Kumar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Phenyl Benzoate ◽  
Compound C ◽  
Morpholine Ring

In the title compound, C20H19NO4S2, the morpholine ring adopts the expected chair conformation. The central phenyl ring makes dihedral angles of 67.97 (4) and 7.74 (3)°, respectively, with the benzoate phenyl ring and the morpholine mean plane. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming zigzag chains along theb-axis direction. C—H...π interactions link centrosymmetrically related molecules, reinforcing the three-dimensional structure.

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