Information card for entry 4028086

Structure parameters

• Formula: C18 H24 Br N O4 S
• Calculated formula: C18 H24 Br N O4 S
• SMILES: S(=O)(=O)(c1c(Br)cc(OC)c(OC)c1)N[C@H]1C(=C)CC[C@H](C(=C)C)C1
• Title of publication: Double Reduction of Cyclic Aromatic Sulfonamides: Synthesis of (+)-Mesembrine and (+)-Mesembranol
• Authors of publication: Kimberly Geoghegan; Paul Evans
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3410 - 3415
• a: 9.4776 ± 0.0006 Å
• b: 10.8233 ± 0.0007 Å
• c: 19.093 ± 0.002 Å
• α: 90°
• β: 97.824 ± 0.007°
• γ: 90°
• Cell volume: 1940.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0583
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No