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Crystal structure of 5,7-diphenyl-4,7-di-hydro-tetra-zolo[1,5-a]pyrimidine.

ABSTRACT: In the title mol-ecule, C16H13N5, the plane of the tetra-zole ring forms dihedral angles of 16.37?(7) and 76.59?(7)° with the two phenyl rings. The dihedral angle between the phenyl rings is 68.05?(6)°. The pyrimidine ring is in a flattened boat conformation. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers.

SUBMITTER: Price IK

PROVIDER: S-EPMC4350716 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 5,7-diphenyl-4,7-di-hydro-tetra-zolo[1,5-a]pyrimidine.

Price Ivy K IK Rougeot Celine C Hein Jason E JE

Acta crystallographica. Section E, Crystallographic communications 20150221 Pt 3

In the title mol-ecule, C16H13N5, the plane of the tetra-zole ring forms dihedral angles of 16.37 (7) and 76.59 (7)° with the two phenyl rings. The dihedral angle between the phenyl rings is 68.05 (6)°. The pyrimidine ring is in a flattened boat conformation. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers. ...[more]

PMID: 25844243

Similar Datasets

Crystal structure of (S)-5,7-diphenyl-4,7-di-hydro-tetra-zolo[1,5-a]pyrimidine.

Project description:The title compound, C16H13N5, was synthesized by coupling amino-tetra-zole with chalcone in the presence of an amine organocatalyst derived from chincona alkaloid. There are two mol-ecules, A and B, in the asymmetric unit. In mol-ecule A, the dihedral angles between the partly hydrogenated pyrimidine ring system (r.m.s. deviation = 0.056?Å) and the sp (2)- and sp (3)-bonded phenyl groups are 33.32?(11) and 86.53?(11)°, respectively. The equivalent data for mol-ecule B are 0.049?Å, and 27.05?(10) and 85.27?(11)°, respectively. In the crystal, A+B dimers linked by pairs of N-H?N hydrogen bonds generate R 2 (2)(8) loops. The dimers are linked by aromatic ?-? stacking inter-actions [shortest centroid-centroid separation = 3.5367?(15)?Å], which results in a three-dimensional network.

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Crystal structure of 1,5-diethyl-3',5'-di-phenyl-1,5-di-hydro-3'H-spiro-[pyra-zolo[3,4-d]pyrimidine-4,2'-[1,3,4]thia-diazole].

Project description:In the title compound, C22H22N6S, the pyrazolo-[3,4-d]pyrimidine rings system is almost planar, with the r.m.s. deviation for the fitted atoms being 0.011?Å. The two phenyl groups linked to the thia-diazole ring are nearly perpendicular to the fused-ring system as indicated by the dihedral angles of 86.93?(10) and 83.35?(11)°. However, the phenyl rings are almost coplanar with the thia-diazole ring (r.m.s. deviation = 0.015?Å), forming dihedral angles of 10.44?(11) and 10.06?(12)°. In the crystal, mol-ecules are connected into a supra-molecular layer in the ac plane via C-H?? inter-actions.

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Ethyl 7-(4-bromo-phen-yl)-5-trifluoro-methyl-4,7-dihydro-tetra-zolo[1,5-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(14)H(11)BrF(3)N(5)O(2), the pyrimidine ring adopts a flattened envelope conformation with sp(3)-hybridized carbon as the flap [deviation = 0.177?(3)?Å]. The dihedral angle between tetra-zole and bromo-phenyl rings is 84.3?(1)°. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of N-H?N hydrogen bonds.

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7-(4-Bromo-phen-yl)-9-phenyl-7H-pyrrolo[3,2-e]tetra-zolo[1,5-c]pyrimidine.

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7-(4-Chloro-phen-yl)-9-phenyl-7H-pyrrolo[3,2-e]tetra-zolo[1,5-c]pyrimidine.

Project description:In the title compound, C(18)H(11)ClN(6), the pyrrole, pyrimidine and tetra-zole rings form a nearly planar fused trihetrocyclic system with an r.m.s. deviation of 0.0387?(13)?Å, to which the 4-chloro-phenyl group and the phenyl group are substituted at the 7 and 9 positions, respectively. The dihedral angles between the pyrrole ring and the 4-chloro-phenyl and phenyl rings are 32.1?(4) and 7.87?(7)°, respectively. In the crystal, weak inter-molecular C-H?N and C-H?Cl hydrogen bonds link the mol-ecules into a layer parallel to the (001) plane. The layers are further connected by ?-? stacking inter-actions [centroid-centroid distances: 3.8413?(8) and 3.5352?(8)?Å]. Intra-molecular C-H?N hydrogen bonds are also present.

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2-Phenyl-8,9,10,11-tetra-hydro-1-benzo-thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine.

Project description:In the title compound, C(17)H(14)N(4)S, the benzothieno moiety is fused at one end of the pyramidine ring while the triazole ring with a phenyl substituent is fused at the other side. The triazole ring is almost planar [maximum deviation = 0.0028 (3) Å] while the cyclo-hexane ring adopts a half-chair conformation. In the crystal, pairs of inter-molecular C-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers, corresponding to an R(2) (2)(8) graph-set motif. Further C-H⋯N inter-actions generate a zigzag chain of mol-ecules along the c axis. The supra-molecular assembly is consolidated by π-π stacking inter-actions [centroid-centroid distance = 3.445 (4) Å].

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Crystal structure of di-μ-tri-hydro-(penta-fluoro-phenyl)-borato-tetra-kis-(tetra-hydro-furan)-disodium.

Project description:The title compound, [Na(μ-C6F5BH3)(C4H8O)2]2, represents a dimeric structure of sodium and organoborohydride, located about a centre of inversion. The Na⋯B distances of 2.7845 (19) and 2.7494 (18) Å were apparently longer than the Li⋯B distances (2.403-2.537 Å) of the lithium organotri-hydro-borates in the previous reports. Moreover, an inter-action between the sodium atom and one fluorine atom on the 2-position of the benzene ring is observed [Na-F = 2.6373 (12) Å]. In the crystal, the dimeric mol-ecules are stacked along the b-axis via a π-π inter-action between the benzene rings.

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6-(4-Fluoro-pheneth-yl)-7-imino-3-phenyl-2,3,6,7-tetra-hydro-1,3-thia-zolo[4,5-d]pyrimidine-2-thione.

Project description:In the title compound, C(19)H(15)FN(4)S(2), the mean plane of the thia-zolopyrimidine makes a dihedral angle of 77.6 (1)° with the attached phenyl ring. The crystal packing is stabilized by inter-molecular C-H⋯N hydrogen bonds and weak C-H-π stacking inter-actions.

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(5Z,7Z)-6,8-Dimethyl-9H-tetra-zolo[1,5-b][1,2,4]triazepine.

Project description:The mol-ecule of the title compound, C(6)H(8)N(6), is approximately planar, with a maximum deviation from planarity of 0.099?(1)?Å. In the crystal, mol-ecules are linked to each other via pairs of N-H?N hydrogen bonding, forming inversion dimers. The crystal structure is further stabilized by ?-? stacking inter-actions, with a centroid-centroid distance of 3.419?(1)?Å.

| S-EPMC2971328 | biostudies-literature

8-Chloro-5,5-dimethyl-5,6-dihydro-tetra-zolo[1,5-c]quinazoline.

Project description:In the title compound, C(10)H(10)ClN(5), the tetra-zole ring and the phenyl ring make a dihedral angle of 7.7?(2)°. The hexa-hydro-pyrimidine ring adopts a screw-boat conformation. In the crystal, inter-molecular bifurcated N-H?(N,N) hydrogen bonds link the mol-ecules into [001] chains.

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