Information card for entry 4119227

Structure parameters

• Formula: C23 H21 Br N2 O4 S
• Calculated formula: C23 H21 Br N2 O4 S
• SMILES: Br[C@H]([C@@]1(N(S(=O)(=O)c2cccc(N(=O)=O)c2)CCC1)c1ccccc1)c1ccccc1.Br[C@@H]([C@]1(N(S(=O)(=O)c2cccc(N(=O)=O)c2)CCC1)c1ccccc1)c1ccccc1
• Title of publication: C2-Symmetric Cyclic Selenium-Catalyzed Enantioselective Bromoaminocyclization
• Authors of publication: Feng Chen; Chong Kiat Tan; Ying-Yeung Yeung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1232 - 1235
• a: 7.6702 ± 0.0013 Å
• b: 11.5801 ± 0.0019 Å
• c: 23.557 ± 0.004 Å
• α: 90°
• β: 94.078 ± 0.004°
• γ: 90°
• Cell volume: 2087.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No