Information card for entry 2214217

Structure parameters

• Chemical name: 3-Benzoyl-4-methyl-5,6,7-tetrahydro-1,2,3-triazolo[1,5-a]pyrimidine
• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• SMILES: O=C(c1nnn2CCCN(C)c12)c1ccccc1
• Title of publication: 3-Benzoyl-4-methyl-4,5,6,7-tetrahydro-1,2,3-triazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Chu-Yi Yu; Xue-Ning Yuan; Zhi-Tang Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3078 - o3078
• a: 14.644 ± 0.005 Å
• b: 7.597 ± 0.003 Å
• c: 22.711 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.6 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes