Information card for entry 2012501

Structure parameters

• Chemical name: 4-(4-Methylphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2(1H)-one
• Formula: C17 H15 N3 O
• Calculated formula: C17 H15 N3 O
• Title of publication: 2-(4-Bromophenyl)-1,2-dihydropyrimido[1,2-<i>a</i>]benzimidazol-4(3<i>H</i>)-one and 4-(4-methylphenyl)-3,4-dihydropyrimido[1,2-<i>a</i>]benzimidazol-2(1<i>H</i>)-one form hydrogen-bonded base-paired dimers
• Authors of publication: Low, John Nicolson; Cobo, Justo; Insuasty, Braulio; Nogueras, Manuel; Salcedo, Angela; Sánchez, Adolfo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o125 - o128
• a: 8.136 ± 0.0003 Å
• b: 9.8647 ± 0.0004 Å
• c: 10.0975 ± 0.0005 Å
• α: 114.88 ± 0.0013°
• β: 94.9156 ± 0.0015°
• γ: 100.966 ± 0.003°
• Cell volume: 709.18 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes