Information card for entry 4129889

Structure parameters

• Formula: C19 H19 Br2 N O3 S
• Calculated formula: C19 H19 Br2 N O3 S
• SMILES: Br[C@H]1[C@@H](N(S(=O)(=O)c2ccc(Br)cc2)C[C@]1(O)C)/C=C/c1ccccc1
• 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: 7.7418 ± 0.0004 Å
• b: 12.0109 ± 0.0006 Å
• c: 10.5954 ± 0.0006 Å
• α: 90°
• β: 103.683 ± 0.002°
• γ: 90°
• Cell volume: 957.26 ± 0.09 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: 0.0269
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No