Information card for entry 1502570

Structure parameters

• Formula: C22 H36 Br N O2 S
• Calculated formula: C22 H36 Br N O2 S
• SMILES: Br[C@@H]([C@@H]1N(S(=O)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)CCC1)CC
• Title of publication: Enantioselective bromocyclization of olefins catalyzed by chiral phosphoric acid.
• Authors of publication: Huang, Deshun; Wang, Haining; Xue, Fazhen; Guan, Huan; Li, Lijun; Peng, Xianyou; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6350 - 6353
• a: 8.8276 ± 0.0018 Å
• b: 11.186 ± 0.002 Å
• c: 12.244 ± 0.002 Å
• α: 90°
• β: 107.07 ± 0.03°
• γ: 90°
• Cell volume: 1155.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No