Information card for entry 4131294

Structure parameters

• Formula: C31 H25 N O5 S
• Calculated formula: C31 H25 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H]2O[C@@H]([C@@]3([C@]2(COC3=O)c2c1cccc2)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Highly Enantioselective Copper- and Iron-Catalyzed Intramolecular Cyclopropanation of Indoles.
• Authors of publication: Xu, Huan; Li, Yi-Pan; Cai, Yan; Wang, Guo-Peng; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 23
• Pages of publication: 7697 - 7700
• a: 7.4908 ± 0.001 Å
• b: 16.573 ± 0.0016 Å
• c: 20.429 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2536.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No