Information card for entry 2219797

Structure parameters

• Chemical name: 4-Phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-one
• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: O=C1Nc2n(C(C1)c1ccccc1)c1ccccc1n2
• Title of publication: 4-Phenyl-1,2,3,4-tetrahydropyrimido[1,2-<i>a</i>]benzimidazol-2-one
• Authors of publication: Li, Gong-Chun; Yang, Feng-Ling; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2143
• a: 13.606 ± 0.003 Å
• b: 7.5674 ± 0.0015 Å
• c: 24.578 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2530.6 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes