Information card for entry 4129888

Structure parameters

• Formula: C19 H20 Br N O3 S
• Calculated formula: C19 H20 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)NC[C@@](O)(/C=C/C=C/c2ccccc2)C)cc1
• Title of publication: Activation of Chiral (Salen)AlCl Complex by Phosphorane for Highly Enantioselective Cyanosilylation of Ketones and Enones.
• Authors of publication: Zeng, Xing-Ping; Cao, Zhong-Yan; Wang, Xin; Chen, Long; Zhou, Feng; Zhu, Feng; Wang, Cui-Hong; Zhou, Jian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 416 - 425
• a: 5.9186 ± 0.0003 Å
• b: 7.6659 ± 0.0004 Å
• c: 41.4766 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1881.85 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No