Information card for entry 2312588

Structure parameters

• Chemical name: 2,2,4-Trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5<i>H</i>-1,5-benzodiazepin-1-ium chloride 0.3-hydrate
• Formula: C26 H31.6 Cl N4 O4.3 S2
• Calculated formula: C26 H31.6 Cl N4 O4.3 S2
• Title of publication: Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone.
• Authors of publication: Dival, Bruno; Pitinato, Leonardo; Develly, Letícia; Oliveira, Willian X. C.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• a: 12.0993 ± 0.0002 Å
• b: 13.4307 ± 0.0002 Å
• c: 17.3586 ± 0.0003 Å
• α: 90°
• β: 103.667 ± 0.002°
• γ: 90°
• Cell volume: 2740.94 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0488
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes