Information card for entry 7120063

Structure parameters

• Formula: C35 H42 Br N O7 S
• Calculated formula: C35 H42 Br N O7 S
• SMILES: Brc1ccc([C@@H]2O[C@@H](C(N2S(=O)(=O)c2ccc(cc2)C)(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)c2ccc(cc2)C)cc1
• Title of publication: Enantioselective [3+2] Cycloaddition of Azomethine Ylides and Aldehydes via Ni/Bis(oxazoline)-Catalyzed Ring Opening of N-Tosylaziridines through Chirality Transfer Approach
• Authors of publication: Zhang, Junliang; Wu, Xingxing; Zhou, Wei; Wu, Hai-Hong
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.1322 ± 0.0005 Å
• b: 13.2783 ± 0.0008 Å
• c: 29.9295 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3629.3 ± 0.4 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: 0.0745
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No