Information card for entry 2003720

Structure parameters

• Chemical name: 11-(4-methylpiperazin-1-yl)-5H-pyrido[4,3-b][1,5]benzodiazepine
• Formula: C17 H19 N5
• Calculated formula: C17 H19 N5
• SMILES: n1ccc2Nc3ccccc3N=C(c2c1)N1CCN(CC1)C
• Title of publication: 11-(4-Methylpiperazin-1-yl)-5<i>H</i>-pyrido[4,3-<i>b</i>][1,5]benzodiazepine
• Authors of publication: Dupont, L.; Liégeois, J.-F.; Rogister, F.; Delarge, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1379 - 1381
• a: 9.8098 ± 0.0005 Å
• b: 16.5788 ± 0.001 Å
• c: 19.1759 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3118.7 ± 0.3 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 c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1154
• Weighted residual factors for significantly intense reflections: 0.1027
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.224
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes