Information card for entry 2007544

Structure parameters

• Chemical name: (-)-(2S)-5-(4-Fluorophenyl)-1,8-dimethyl-2-(p-toluoylaminomethyl)-2,3-dihydro- 1H-1,4-benzodiazepin-4-ium Chloride Methyl isobutyl ketone solvate
• Formula: C29 H33 Cl F N3 O1.5
• Calculated formula: C29 H33 Cl F N3 O1.5
• 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: 11.9932 ± 0.0003 Å
• b: 19.667 ± 0.001 Å
• c: 12.9428 ± 0.0007 Å
• α: 90°
• β: 117.471 ± 0.004°
• γ: 90°
• Cell volume: 2708.6 ± 0.2 ų
• Cell temperature: 293 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No