Information card for entry 2202618

Structure parameters

• Chemical name: 8-methyl-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine
• Formula: C18 H21 N5
• Calculated formula: C18 H21 N5
• SMILES: c1(ccc2Nc3ncccc3N=C(c2c1)N1CCN(CC1)C)C
• Title of publication: 8-Methyl-6-(4-methylpiperazin-1-yl)-11<i>H</i>-pyrido[2,3-<i>b</i>][1,4]benzodiazepine
• Authors of publication: Marie-Rose Spirlet; Amaury Graulich; Jean-Francois Liégeois
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1990 - o1991
• a: 13.0331 ± 0.0019 Å
• b: 15.61 ± 0.003 Å
• c: 16.514 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3359.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1365
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes