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Crystal structure of 4-methyl-sulfanyl-2-(2H-tetra-zol-2-yl)pyrimidine.

ABSTRACT: The title compound, C6H6N6S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The conformation of the two mol-ecules differs slightly. While the tetra-zole ring is inclined to the pyrim-idene ring by 5.48 (7) and 4.24 (7)° in mol-ecules A and B, respectively, the N-C-S-C torsion angles of the thio-methyl groups differ by ca 180°. In the crystal, the A and B mol-ecules are linked via a C-H⋯N hydrogen bond. They stack along the b-axis direction forming columns within which there are weak π-π inter-actions present [shortest inter-centroid distance = 3.6933 (13) Å].

SUBMITTER: Thomann A

PROVIDER: S-EPMC4719974 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 1-(5-amino-2H-tetra-zol-2-yl)-2-methyl-propan-2-ol.

Project description:The title compound, C5H11N5O, crystallized with two independent mol-ecules in the asymmetric unit. The two mol-ecules differ in the orientation of the 2-methyl-propan-2-ol unit, with the hy-droxy H atoms pointing in opposite directions. In the crystal, mol-ecules are linked via O-H?O and N-H?O hydrogen bonds, forming ribbons propagating along [10-1]. The ribbons are linked via N-H?N hydrogen bonds, forming a three-dimensional structure.

| S-EPMC4719977 | biostudies-literature

Crystal structure of 1,4-bis-[5-(2-meth-oxy-phen-yl)-2H-tetra-zol-2-yl]butane.

Project description:The title compound, C20H22N8O2, was synthesized by the coupling reaction of a sodium tetra-zolate salt and di-bromo-butane in a molar ratio of 2:1. The reaction can produce several possible regioisomers and the title compound was separated as the major product. The X-ray crystallographic study confirmed that the title compound crystallizes in the monoclinic P21/c space group and possesses a bridging butyl-ene group that connects two identical phenyl tetra-zole moieties. The butyl-ene group is attached not to the first but the second nitro-gen atoms of both tetra-zole rings. The dihedral angles between the phenyl groups and the adjacent tetra-zolyl rings are 5.32?(6) and 15.37?(7)°. In the crystal, the mol-ecules form centrosymmetric dimers through C-H?O hydrogen bonds between a C-H group of the butyl-ene linker and the O atom of a meth-oxy group.

| S-EPMC6895957 | biostudies-literature

Crystal structure of ethyl 6-methyl-2-sulfanyl-idene-4-(thio-phen-2-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C12H14N2O2S2, the di-hydro-pyrimidine ring adopts a sofa conformation, with the C atom bearing the thienyl ring lying above the plane of the five remaining approximately coplanar (r.m.s. deviation = 0.0405?Å) atoms of the ring. The dihedral angle between the five near coplanar atoms of the ring and the thienyl ring is 89.78?(11)°. In the crystal, mol-ecules are linked into a supra-molecular chain along [100] via N-H?O(carbon-yl) hydrogen bonds. Inversion-related chains are linked into double chains via N-H?S(thione) hydrogen bonds. The three-dimensional architecture also features meth-yl-thienyl C-H?? inter-actions.

| S-EPMC4384618 | biostudies-literature

Crystal structure of ethyl 4-(2-fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C14H15FN2O2S, crystallizes with two mol-ecules in the asymmetric unit. In each mol-ecule, the pyrimidine ring adopts a sofa conformation with the sp (3)-hybridized C atom forming the flap and the fluoro-substituted ring in an axial position. In the crystal, mol-ecules are linked via N-H⋯S hydrogen bonds, forming chains of R 2 (2)(8) rings along [100]. In one independent mol-ecule, an intra-molecular C-H⋯O hydrogen bond is observed.

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Crystal structure of ethyl 4-(2-meth-oxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C15H18N2O3S, the hydro-pyrimidine ring adopts a sofa conformation with the methine C atom as the flap. The benzene ring is almost perpendicular to the mean plane of the hydro-pyrimidine ring, making a dihedral angle of 85.51 (8)°, and the meth-oxy O atom lies over the centre of the pyrimidine ring. In the crystal, weak N-H⋯S inter-actions form a zigzag chain running along the b-axis direction.

| S-EPMC4518927 | biostudies-literature

Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-4-(di-methyl-amino)-styr-yl]pyrimidine.

Project description:In the title compound, C28H34N4S, the dihedral angles between the pyrimidine ring and the pendant 4-(di-methyl-amino)-benzene rings are 14.20 (5) and 14.56 (4)°. The butyl side chain adopts an anti conformation [C-C-C-C = -171.53 (13)°]. No directional inter-actions beyond van der Waals contacts occur in the crystal structure The title mol-ecule has a D-A-D structure, in which the pyrimidine ring is the electron-withdrawing part and the 4-(di-methyl-amino)-benzene rings are the electron-donating parts.

| S-EPMC4719932 | biostudies-literature

3-(1H-Tetra-zol-5-yl)pyridinium 3-(2H-tetra-zol-5-yl)pyridinium dinitrate.

Project description:In the title compound, C(6)H(6)N(5) (+)·NO(3) (-), there are two different isomers of the cation within the asymmetric unit. The dihedral angles between the the pyridinium and tetra-zole rings are 2.54?(15) and 13.36?(18)° in the two cations. In the crystal, the packing of ions is stabilized by N-H?O and N-H?(O,O) hydrogen bonds, forming clusters composed of four ion pairs.

| S-EPMC2969333 | biostudies-literature

Crystal structure of 1-methyl-4-methyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine.

Project description:In the title compound, C7H8N4S, the non-H atoms of the pyrazolo-[3,4-d]pyrimidine ring system and the methyl-sulfanyl group lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked via a number of ?-? inter-actions [centroid-centroid distances vary from 3.452?(7) to 3.6062?(8)?Å], forming a three-dimensional structure.

| S-EPMC4257437 | biostudies-literature

4-[(2H-Tetra-zol-2-yl)meth-yl]benzonitrile.

Project description:The title compound, C(9)H(7)N(5), was synthesized by reaction of 4-(bromomethyl)benzonitrile and 2H-tetrazole in the presence of KOH. The relative orientation of the planar tetra-zole ring and the methyl-benzonitrile moiety is (-)-anti-clinal. The crystal packing is dominated by van der Waals inter-actions.

| S-EPMC2960265 | biostudies-literature

2-[(2H-Tetra-zol-2-yl)meth-yl]benzonitrile.

Project description:The title compound, C(9)H(7)N(5), is non-planar with a dihedral angle between the substituted benzene and tetra-zole rings of 71.13 (9)°. Molecules are connected in centrosymmetric dimers by weak C-H⋯N inter-actions [C⋯N is 3.548 (5) Å]; these are the only interactions of significance in the crystal structure.

| S-EPMC2915282 | biostudies-literature

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