Information card for entry 1515600

Structure parameters

• Formula: C22 H20 Br N O5 S
• Calculated formula: C22 H20 Br N O5 S
• SMILES: Brc1ccc(C(=O)O[C@]23[C@@H](N(S(=O)(=O)c4ccc(cc4)C)CC3)CC(=O)C=C2)cc1
• Title of publication: Desymmetrization of cyclohexadienones via cinchonine derived thiourea-catalyzed enantioselective aza-Michael reaction and total synthesis of (-)-Mesembrine
• Authors of publication: Gu, Qing; You, Shu-Li
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1519
• a: 10.3614 ± 0.0008 Å
• b: 11.1748 ± 0.0009 Å
• c: 18.7204 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2167.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No