Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Publications

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 π-π stacking inter-actions [shortest centroid-centroid separation = 3.5367 (15) Å], which results in a three-dimensional network.

| S-EPMC4438826 | biostudies-literature

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⋯π inter-actions.

| S-EPMC4647392 | biostudies-literature

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.

| S-EPMC3008060 | biostudies-literature

7-(4-Bromo-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)BrN(6), the phenyl ring is almost coplanar [dihedral angle 7.2?(1)°] with the planar (r.m.s. deviation 0.039?Å) tricyclic ring system while the 4-bromo-phenyl ring makes a dihedral angle of 33.98?(6)° with the ring system. Weak inter-molecular C-H?N and C-H?Br hydrogen-bonding inter-actions and ?-? stacking [centroid-centroid distances = 3.7971?(17) and 3.5599?(16)?Å] stabilize the crystal packing. A comparison of the structure to a MOPAC PM3 geometry optimization calculation in vacuo supports these observations.

| S-EPMC2983701 | biostudies-literature

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.

| S-EPMC2983688 | biostudies-literature

2-Anilino-5,7-dimethyl-pyrazolo-[1,5-a]pyrimidine-3-carbonitrile.

Project description:The title compound, C(15)H(13)N(5), crystallizes with two independent mol-ecules in the asymmetric unit. The mol-ecular conformations are stabilized by C-H⋯N contacts forming S(6) ring motifs. In the crystal, pairs of mol-ecules are connected into R(2) (2)(12) dimers by N-H⋯N hydrogen bonds. C-H⋯π inter-actions and π-π stacking inter-actions [centroid-centroid distances = 3.6085 (8), 3.6657 (8), 3.4745 (8) and 3.5059 (8) Å] also also observed.

| S-EPMC3435814 | biostudies-literature

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].

| S-EPMC3099952 | biostudies-literature

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.

| S-EPMC7001818 | biostudies-literature

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.

| S-EPMC2971921 | biostudies-literature

(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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data