Information card for entry 2017633

Structure parameters

• Chemical name: 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)
• Formula: C25 H27 Cl N8
• Calculated formula: C25 H27 Cl N8
• SMILES: n1c(nc(c2C=[NH+]c3ccccc3Nc12)N(c1c(cccc1)C)C)N.c1(c(cccc1)N)N.[Cl-]
• 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: 10.9559 ± 0.0013 Å
• b: 11.2372 ± 0.0013 Å
• c: 11.432 ± 0.002 Å
• α: 102.894 ± 0.012°
• β: 112.176 ± 0.014°
• γ: 107.512 ± 0.01°
• Cell volume: 1149 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes