Information card for entry 2007542

Structure parameters

• Chemical name: (-)-(2S)-5-(2-Fluorophenyl)-1-methyl-2-(3-thenoylaminomethyl)-2,3-dihydro- 1H-1,4-benzodiazepin-4-ium Chloride
• Formula: C22 H21 Cl F N3 O S
• Calculated formula: C22 H21 Cl F N3 O S
• Title of publication: ({-})-(2<i>S</i>)-Tifluadom Hydrochloride and Two of its ({-})-(2<i>S</i>)-2-(Acylaminomethyl)benzodiazepine Hydrochloride Analogues
• Authors of publication: Peeters, Oswald M.; Meurisse, Rita L.; Blaton, Norbert M.; De Ranter, Camiel J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1133 - 1137
• a: 6.4494 ± 0.0006 Å
• b: 15 ± 0.001 Å
• c: 21.334 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2063.9 ± 0.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections: 1.069
• 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: No