Information card for entry 2004533

Structure parameters

• Chemical name: 8-Chloro-5-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,5]benzodiazepine
• Formula: C17 H18 Cl N5
• Calculated formula: C17 H18 Cl N5
• SMILES: Clc1ccc2Nc3ncccc3C(=Nc2c1)N1CCN(CC1)C
• Title of publication: 8-Chloro-5-(4-methylpiperazin-1-yl)-11<i>H</i>-pyrido[2,3-<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: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 391 - 393
• a: 11.9739 ± 0.0012 Å
• b: 10.2088 ± 0.0011 Å
• c: 14.662 ± 0.002 Å
• α: 90°
• β: 113.836 ± 0.007°
• γ: 90°
• Cell volume: 1639.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.1072
• Goodness-of-fit parameter for all reflections: 0.965
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No