Information card for entry 2200826

Structure parameters

• Chemical name: 8-Chloro-6-(3-dimethylaminopropylamino)-11H-pyrido[2,3-b][1,4]benzodiazepine
• Formula: C17 H20 Cl N5
• Calculated formula: C17 H20 Cl N5
• SMILES: c1(ccc2Nc3ncccc3N=C(c2c1)NCCCN(C)C)Cl
• Title of publication: 8-Chloro-6-(3-dimethylaminopropylamino)-11<i>H</i>-pyrido[2,3-<i>b</i>][1,4]benzodiazepine
• Authors of publication: Dupont, Léon; Eyrolles, Laurence; Evrard, Guy; Delarge, Jacques; Liégeois, Jean-François
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o69 - o71
• a: 9.001 ± 0.001 Å
• b: 20.421 ± 0.003 Å
• c: 9.935 ± 0.001 Å
• α: 90°
• β: 109.545 ± 0.006°
• γ: 90°
• Cell volume: 1720.9 ± 0.4 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: 0.0511
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes