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5-(4-Chloro-phen-oxy)-6-isopropyl-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

ABSTRACT: In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021?(4)?Å, and forms dihedral angles of 1.09?(9) and 87.74?(9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H?O and C-H?N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into chains parallel to the b axis. In addition, ?-? stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.600?(3)?Å.

SUBMITTER: Zeng XH

PROVIDER: S-EPMC2970466 | biostudies-other | 2009 Sep

REPOSITORIES: biostudies-other

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5-(4-Chloro-phen-oxy)-6-isopropyl-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Zeng Xiao-Hua XH Liu Xiao-Ling XL Deng Shou-Heng SH Chen Ping P Wang Hong-Mei HM

Acta crystallographica. Section E, Structure reports online 20090930 Pt 10

In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021 (4) Å, and forms dihedral angles of 1.09 (9) and 87.74 (9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H⋯O and C-H⋯N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds into chains parallel to the b axis. In addition, π-π stacking inter ...[more]

PMID: 21578020

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