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2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole.

ABSTRACT: In the title mol-ecule, C(25)H(19)N(3)O(3)S(3), the tetra-hydro-pyridine ring adopts a half-chair conformation. The dihedral angle between the least-squares plane through the tetra-hydro-pyridine ring and two thio-phene and two benzene rings are 6.25?(9), 89.49?(9), 76.43?(9) and 84.93?(8)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetra-hydro-pyridine rings is 81.14?(9)°. In the crystal, adjacent mol-ecules are connected via weak C-H?N hydrogen bonds, forming a chain along the b axis.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3201303 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole.

Fun Hoong-Kun HK Hemamalini Madhukar M Rai Sankappa S Isloor A M AM Shetty Prakash P

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

In the title mol-ecule, C(25)H(19)N(3)O(3)S(3), the tetra-hydro-pyridine ring adopts a half-chair conformation. The dihedral angle between the least-squares plane through the tetra-hydro-pyridine ring and two thio-phene and two benzene rings are 6.25 (9), 89.49 (9), 76.43 (9) and 84.93 (8)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetra-hydro-pyridine rings is 81.14 (9)°. In the crystal, adjacent mol-ecules are connected via weak C-H⋯N hydrogen bonds, forming a ch ...[more]

PMID: 22058820

Similar Datasets

2-(5-Bromo-pyridin-3-yl)-5-[3-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole.

Project description:In the title compound, C(18)H(13)BrN(4)O(3)S(3), the tetra-hydro-pyridine ring adopts a half-chair conformation with the central methyl-ene-C atom of the NCH(2)CH(2) unit at the flap. The dihedral angles between the tetra-hydro-pyridine ring and the pyridine and two thio-phene rings are 69.34?(13) 5.66?(13) and 68.63?(13)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetra-hydro-pyridine rings is 54.76?(13)°. The mol-ecule is stabilized by an intra-molecular C-H?N inter-action. In the crystal, adjacent mol-ecules are connected via bifurcated C-H?(N,O) hydrogen bonds, forming a chain along the b axis.

| S-EPMC3201536 | biostudies-other

Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluoro-phen-yl)-1,3,4-oxa-diazole and 2-(adamantan-1-yl)-5-(4-chloro-phen-yl)-1,3,4-oxa-diazole.

Project description:The crystal structures of the title adamantane-oxa-diazole hybrid compounds, C18H19FN2O (I) and C18H19ClN2O (II), are built up from an adamantane unit and a halogenophenyl ring, [X = F (I), Cl (II)], in position 5 on the central 1,3,4-oxa-diazole unit. The mol-ecular structures are very similar, only the relative orientation of the halogenophenyl ring in comparison with the central five-membered ring differs slightly. In the crystals of both compounds, mol-ecules are linked by pairs of C-H?N hydrogen bonds, forming inversion dimers with R 2 2(12) ring motifs. In (I) the dimers are connected by C-H?F inter-actions, forming slabs lying parallel to the bc plane. In (II), the dimers are linked by C-H?? and offset ?-? inter-actions [inter-planar distance = 3.4039?(9)?Å], forming layers parallel to (10).

| S-EPMC6505599 | biostudies-literature

5-(2-Chloro-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title compound, C(16)H(16)ClNO(2)S, the benzene and thio-phene rings make a dihedral angle of 72.60?(4)°. In the crystal, weak C-H?O inter-actions are observed.

| S-EPMC3344014 | biostudies-literature

5-(2-Cyano-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title mol-ecule, C17H16N2O2S, the tetra-hydro-pyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5?(1) and 81.32?(5)°, respectively, from the plane of thio-phene ring. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation along [100] into chains.

| S-EPMC3648246 | biostudies-literature

Crystal structure of 3-[(4-benzyl-piperazin-1-yl)meth-yl]-5-(thio-phen-2-yl)-2,3-di-hydro-1,3,4-oxa-diazole-2-thione.

Project description:The title 1,3,4-oxa-diazole-2-thione derivative, C18H20N4OS2, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The 2-thienyl rings in both mol-ecules are rotationally disordered over two orientations by approximately 180° about the single C-C bond that connects it to the oxa-diazole thione ring; the ratios of site occupancies for the major and minor components were fixed in the structure refinement at 0.8:0.2 and 0.9:0.1 in mol-ecules A and B, respectively. The 1,3,4-oxa-diazole-2-thione ring forms dihedral angles of 7.71?(16), 10.0?(11) and 77.50?(12)° (mol-ecule A), and 6.5?(3), 6.0?(9) and 55.30?(12)° (mol-ecule B) with the major and minor parts of the disordered thio-phene ring and the mean plane of the adjacent piperazine ring, respectively, resulting in approximately V-shaped conformations for the mol-ecules. The piperazine ring in both mol-ecules adopts a chair conformation. The terminal benzene ring is inclined towards the mean plane of the piperazine ring with N-C-C-C torsion angles of -58.2?(3) and -66.2?(3)° in mol-ecules A and B, respectively. In the crystal, no inter-molecular hydrogen bonds are observed. The crystal packing features short S?S contacts [3.4792?(9)?Å] and ?-? inter-actions [3.661?(3), 3.664?(11) and 3.5727?(10)?Å], producing a three-dimensional network.

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Crystal structure of 3-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-5-(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione.

Project description:The title compound, C18H20N4O2S2, is a new 1,3,4-oxa-diazole and a key pharmacophore of several biologically active agents. It is composed of a meth-yl(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione moiety linked to a 2-meth-oxy-phenyl unit via a piperazine ring that has a chair conformation. The thio-phene ring mean plane lies almost in the plane of the oxa-diazole ring, with a dihedral angle of 4.35 (9)°. The 2-meth-oxy-phenyl ring is almost normal to the oxa-diazole ring, with a dihedral angle of 84.17 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯S hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane. The layers are linked via weak C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [inter-centroid distance = 3.6729 (10) Å], forming a three-dimensional structure. The thio-phene ring has an approximate 180° rotational disorder about the bridging C-C bond.

| S-EPMC4770969 | biostudies-literature

Crystal structure of 2-(adamantan-1-yl)-5-(4-bromo-phen-yl)-1,3,4-oxa-diazole.

Project description:In the title mol-ecule, C18H19BrN2O, the benzene ring is inclined to the oxa-diazole ring by 10.44?(8)°. In the crystal, C-H?? inter-actions link the mol-ecules in a head-to-tail fashion, forming chains extending along the c-axis direction. The chains are further connected by ?-? stacking inter-actions, with centroid-centroid distances of 3.6385?(7)?Å, forming layers parallel to the bc plane.

| S-EPMC4257436 | biostudies-literature

4,4'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(thio-methyl-ene)]dibenzonitrile.

Project description:The title mol-ecule, C(18)H(12)N(4)S(3), consists of three essentially planar fragments, viz. two methyl-substituted benzonitrile rings and a substituted thia-diazole ring. The dihedral angles between the substituted benzonitrile rings and the central thia-diazole ring are 28.29?(10) and 78.83?(6)°, and the dihedral angle between the two benzonitrile rings is 72.89?(7)°.

| S-EPMC2962212 | biostudies-literature

2-Chloro-1-(4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-5-yl)ethanone.

Project description:In the title compound, C(9)H(10)ClNOS, the dihedral angle between the planar thio-phene ring and 2-chloro-ethane moiety (r.m.s deviations of 0.003 and 0.015?Å, respectively) is 45.79?(6)°. The tetra-hydro-pyridine ring adopts a half-chair conformation. The crystal packing reveals inter-molecular C-H?O inter-actions.

| S-EPMC3011526 | biostudies-other

5-(Adamantan-1-yl)-3-anilinomethyl-2,3-di-hydro-1,3,4-oxa-diazole-2-thione.

Project description:In the title compound, C19H23N3OS, the oxa-diazole and benzene rings are inclined at a dihedral angle of 50.30?(11)°, with the major twist between them occurring at the ring-methyl-ene N-C bond [N-N-C-N torsion angle = -101.2?(2)°]. In the crystal, helical supra-molecular chains along [010] are sustained by N-H?S hydrogen bonds. These are linked into layers lying parallel to (-101) by methyl-ene-phenyl C-H?? inter-actions.

| S-EPMC3648261 | biostudies-literature

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