Information card for entry 2235443

Structure parameters

• Chemical name: 7-chloro-<i>N</i>-methyl-5-phenyl-2,3-dihydro-1<i>H</i>- 1,4-benzodiazepin-2-iminium 4-oxide hydrogen sulfate
• Formula: C16 H16 Cl N3 O5 S
• Calculated formula: C16 H16 Cl N3 O5 S
• SMILES: c1(ccc2c(c1)C(c1ccccc1)=N(CC(N2)=[NH+]C)=O)Cl.OS(=O)(=O)[O-]
• Title of publication: A hydrogen sulfate salt of chlordiazepoxide
• Authors of publication: Diesen, Veronica; Lousada, Cláudio; Fischer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2091 - o2092
• a: 13.9899 ± 0.0006 Å
• b: 8.7579 ± 0.001 Å
• c: 13.9084 ± 0.0006 Å
• α: 90°
• β: 99.657 ± 0.009°
• γ: 90°
• Cell volume: 1679.9 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes