Information card for entry 2008809

Structure parameters

• Chemical name: (S)-8-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo [4,5,1-jk][1,4]benzodiazepinium-2(1H)-thione Bromide Methanol Solvate
• Formula: C17 H25 Br Cl N3 O S
• Calculated formula: C17 H25 Br Cl N3 O S
• Title of publication: (<i>S</i>)-8-Chloro-5-methyl-6-(3-methylbut-2-enyl)-2-thioxo-1<i>H</i>-4,5,6,7-tetrahydroimidazo[4,5,1-<i>jk</i>][1,4]benzodiazepinium bromide methanol solvate
• Authors of publication: Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1322 - 1325
• a: 7.498 ± 0.004 Å
• b: 9.666 ± 0.005 Å
• c: 28.04 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2032 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No