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

ABSTRACT: The title compound, C(17)H(14)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit. Inter-molecular N-H⋯N and C-H⋯N hydrogen bonds contribute to the stability of the crystal structure. In addition, weak C-H⋯π and π-π stacking [centroid-centroid distances of 3.699 (8) and 3.699 (6) Å] interactions are observed.

SUBMITTER: Pan DF

PROVIDER: S-EPMC3238975 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

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

Pan Dong-Feng DF Chen Xiao-Bao XB Gao Hai-Tao HT Feng Chun C Chen Ping P

Acta crystallographica. Section E, Structure reports online 20111116 Pt 12

The title compound, C(17)H(14)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit. Inter-molecular N-H⋯N and C-H⋯N hydrogen bonds contribute to the stability of the crystal structure. In addition, weak C-H⋯π and π-π stacking [centroid-centroid distances of 3.699 (8) and 3.699 (6) Å] interactions are observed. ...[more]

PMID: 22199824

Similar Datasets

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

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Project description:The asymmetric unit of the title compound, C(21)H(21)N(5)O(3), consists of two geometrically similar mol-ecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48 (18) and 1.34 (16)°, and the phenyl rings are twisted by 12.3 (1) and 8.7 (1)° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent mol-ecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39.

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Project description:The title compound, C(20)H(19)N(5)O(2), exhibits whole-mol-ecule disorder the refined ratios of the two components being 0.57?(2):0.43?(2). In the major component, the essentially planar [maximum deviation 0.033?(17)?Å] fused pyrimidine and triazole ring system forms a dihedral angle of 10.5?(3)° with the phenyl ring, while in the minor component of disorder this angle is 27.5?(5)°. The crystal structure is stabilized by ?-? stacking inter-actions between symmetry-related triazole and pyrimidine rings, with centroid-centroid distances of 3.594?(10)?Å.

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Project description:In the title compound, C(18)H(14)N(4)O, the mol-ecules are disordered about a crystallographic twofold axis, leading to 50:50 disorder of the O- and N-atom sites within the oxazole ring. As a consequence, symmetry-related oxazole C-N and C-O bonds are averaged. The oxazole ring makes a dihedral angle of 6.920 (1)° with the pyridyl ring in the 2-position and 60.960 (2)° with the pyridyl rings in the 4- and 5-positions.

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3-Phenyl-2-(pyrrolidin-1-yl)-5,6-dihydro-8H-thio-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

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