Information card for entry 7229762

Structure parameters

• Formula: C25 H22 Br N O4 S
• Calculated formula: C25 H22 Br N O4 S
• SMILES: N1([C@@H]([C@@H](c2cc(ccc12)Br)CC(=O)c1ccccc1)C(=O)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Asymmetric synthesis of 2,3-disubstituted indolines via an organocatalytic intramolecular Michael addition
• Authors of publication: Lee, Jusung; Ko, Kwang Min; Kim, Sung-Gon
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 89
• Pages of publication: 56457
• a: 10.3185 ± 0.0009 Å
• b: 14.666 ± 0.0011 Å
• c: 14.863 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2249.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No