Information card for entry 2005669

Structure parameters

• Chemical name: 1,7-Dimethyl-5-phenyl-2-(3-thenoylaminomethyl)-2,3-dihydro- 1H-1,4-benzodiazepin-4-ium chloride
• Formula: C23 H24 Cl N3 O S
• Calculated formula: C27 H27 Cl N3 O S2
• Title of publication: 1,7-Dimethyl-5-phenyl-2-(3-thenoylaminomethyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium Chloride
• Authors of publication: Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2793 - 2795
• a: 10.319 ± 0.002 Å
• b: 8.933 ± 0.002 Å
• c: 23.976 ± 0.002 Å
• α: 90°
• β: 94.92 ± 0.02°
• γ: 90°
• Cell volume: 2202 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.1236
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No