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6-Allyl-3-(6-chloro-3-pyridylmeth-yl)-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-imine.

ABSTRACT: The title compound, C(13)H(12)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit, each with similar geometries. The dihedral angles between the triazole and pyrimidine rings are 0.45?(9) and 1.00?(10)° in the two mol-ecules. A number of N-H?N hydrogen bonds co-operate with C-H?N contacts, forming a supra-molecular array in the ab plane. C-H?? inter-actions are also present. One of the vinyl groups was found to be disordered so that the C(H)=CH(2) atoms were resolved over two positions with the major component having a site occupancy factor of 0.539?(4).

SUBMITTER: Pan DF

PROVIDER: S-EPMC2971826 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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6-Allyl-3-(6-chloro-3-pyridylmeth-yl)-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-imine.

Pan Dong-Feng DF Xu Jing J Ma Jun-Kai JK Luo Hong H Ma Zuan Z

Acta crystallographica. Section E, Structure reports online 20091125 Pt 12

The title compound, C(13)H(12)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit, each with similar geometries. The dihedral angles between the triazole and pyrimidine rings are 0.45 (9) and 1.00 (10)° in the two mol-ecules. A number of N-H⋯N hydrogen bonds co-operate with C-H⋯N contacts, forming a supra-molecular array in the ab plane. C-H⋯π inter-actions are also present. One of the vinyl groups was found to be disordered so that the C(H)=CH(2) atoms were resolved over ...[more]

PMID: 21578906

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