Information card for entry 2012500

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazol-4(3H)-one
• Formula: C16 H12 Br N3 O
• Calculated formula: C16 H12 Br N3 O
• SMILES: N1C(c2ccc(Br)cc2)CC(=O)n2c3ccccc3nc12
• 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: 6.8807 ± 0.0002 Å
• b: 16.2254 ± 0.0006 Å
• c: 13.3379 ± 0.0005 Å
• α: 90°
• β: 111.28 ± 0.002°
• γ: 90°
• Cell volume: 1387.54 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes