Information card for entry 2011379

Structure parameters

• Chemical name: (6R*,16R*)-9,14-Dihydro-6-methyl-6,16-methano-6H,16H-[2,4]benzo- thiazepino[3,4-d][1,3,5]benzoxadiazocine hydrobromide 0.5 dimethylformamide
• Formula: C20.5 H22.5 Br N2.5 O1.5 S
• Calculated formula: C20.5 H22.5 Br N2.5 O1.5 S
• SMILES: c1cccc2O[C@@]3([NH+]=C4SCc5ccccc5CN4[C@@H](C3)c12)C.c1cccc2O[C@]3([NH+]=C4SCc5ccccc5CN4[C@H](C3)c12)C.[Br-].[Br-].C(=O)N(C)C
• Title of publication: (6<i>R</i>*,16<i>R</i>*)-9,14-Dihydro-6-methyl-6,16-methano-6<i>H</i>,16<i>H</i>-[2,4]benzothiazepino[3,4-<i>d</i>][1,3,5]benzoxadiazocine hydrobromide dimethylformamide hemisolvate
• Authors of publication: Kettmann, Viktor; Svetlik, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1115 - 1116
• a: 18.612 ± 0.008 Å
• b: 19.807 ± 0.009 Å
• c: 11.087 ± 0.005 Å
• α: 90°
• β: 95.94 ± 0.03°
• γ: 90°
• Cell volume: 4065 ± 3 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: 0.181
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes