Information card for entry 2017632

Structure parameters

• Chemical name: 2-amino-4-(piperidin-1-yl)-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,5]benzodiazepin- 6-ium chloride monohydrate
• Formula: C16 H21 Cl N6 O
• Calculated formula: C16 H21 Cl N6 O
• SMILES: n1c(nc(c2C=[NH+]c3ccccc3Nc12)N1CCCCC1)N.[Cl-].O
• Title of publication: 2-Amino-4-(piperidin-1-yl)-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,5]benzodiazepin-6-ium chloride monohydrate and 2-amino-4-[methyl(2-methylphenyl)amino]-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,5]benzodiazepin-6-ium chloride–benzene-1,2-diamine (1/1): complex sheets generated by multiple hydrogen bonds
• Authors of publication: Quiroga, Jairo; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o154 - o158
• a: 13.7831 ± 0.0014 Å
• b: 7.5324 ± 0.0009 Å
• c: 15.2987 ± 0.0012 Å
• α: 90°
• β: 94.925 ± 0.008°
• γ: 90°
• Cell volume: 1582.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes