Information card for entry 2214216

Structure parameters

• Chemical name: 3-(4-Phenylbenzoyl)-4,5,6,7-tetrahydro-1,2,3-triazolo[1,5-a]pyrimidine
• Formula: C18 H16 N4 O
• Calculated formula: C18 H16 N4 O
• SMILES: O=C(c1nnn2CCCNc12)c1ccc(cc1)c1ccccc1
• Title of publication: 3-(4-Phenylbenzoyl)-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: o3064 - o3064
• a: 12.923 ± 0.003 Å
• b: 7.3253 ± 0.0017 Å
• c: 31.765 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007 ± 1.2 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: 0.0938
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes