Information card for entry 2225972

Structure parameters

• Chemical name: 3,4-Dimethyl-1<i>H</i>-1,2,4-triazepino[2,3-<i>a</i>]benzimidazol- 2(3<i>H</i>)-one
• Formula: C12 H12 N4 O
• Calculated formula: C12 H12 N4 O
• SMILES: O=C1Nc2n(N=C(C1C)C)c1ccccc1n2
• Title of publication: 3,4-Dimethyl-1<i>H</i>-1,2,4-triazepino[2,3-<i>a</i>]benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Saber, Asmae; Al Subari, Abdusalam; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1093
• a: 7.2899 ± 0.0003 Å
• b: 14.4888 ± 0.0005 Å
• c: 10.9932 ± 0.0004 Å
• α: 90°
• β: 104.314 ± 0.001°
• γ: 90°
• Cell volume: 1125.08 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes