Information card for entry 4029005

Structure parameters

• Formula: C17 H25 Br N2 O3 S2
• Calculated formula: C17 H25 Br N2 O3 S2
• SMILES: BrC(=C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1NS(=O)C(C)(C)C
• Title of publication: Regulation of Diastereoselectivity in the Carbocyclization of Allenyl (S)-N-tert-Butylsulfinimines through a Three-Component Assembly.
• Authors of publication: Kim, Jihyun; Kim, Hyuna; Kim, Nana; Yu, Chan-Mo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1040
• a: 11.7403 ± 0.0004 Å
• b: 12.2518 ± 0.0004 Å
• c: 14.731 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118.9 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No