Information card for entry 4129178

Structure parameters

• Formula: C48 H54 N2 O12 S2
• Calculated formula: C48 H54 N2 O12 S2
• SMILES: S(=O)(=O)(Nc1c(C)c(c(O)c(C)c1)c1c(O)c(O)c(c2ccccc12)c1c(O)c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C)C)c1ccc(C)cc1.O(C(=O)C)CC.O=C(OCC)C
• Title of publication: Symmetry in Cascade Chirality-Transfer Processes: A Catalytic Atroposelective Direct Arylation Approach to BINOL Derivatives
• Authors of publication: Jin-Zheng Wang; Jin Zhou; Chang Xu; Hongbin Sun; Laszlo Kurti; Qing-Long Xu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Pages of publication: 5202 - 5205
• a: 8.2876 ± 0.0005 Å
• b: 9.3557 ± 0.0006 Å
• c: 15.1595 ± 0.001 Å
• α: 87.08 ± 0.005°
• β: 81.883 ± 0.005°
• γ: 73.572 ± 0.005°
• Cell volume: 1116.06 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No