Information card for entry 1519131

Structure parameters

• Formula: C14 H22 Br N O3 S
• Calculated formula: C14 H22 Br N O3 S
• SMILES: Br[C@H](CC)C(=O)N1S(=O)(=O)C[C@]23CC[C@H](C[C@@H]12)C3(C)C
• Title of publication: C14H22BrNO3S
• Authors of publication: Ward, Robert S.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1993
• Pages of publication: 1189
• a: 14.7756 ± 0.0008 Å
• b: 14.178 ± 0.003 Å
• c: 7.7793 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.577
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No