Information card for entry 4131291

Structure parameters

• Formula: C22 H21 N O4
• Calculated formula: C22 H21 N O4
• SMILES: O=C1OC[C@]23[C@]1([C@H]2N(c1c3cccc1)C(=O)OC(C)(C)C)c1ccccc1
• 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: 10.2122 ± 0.0008 Å
• b: 10.304 ± 0.001 Å
• c: 10.7741 ± 0.0012 Å
• α: 70.18 ± 0.012°
• β: 62.36 ± 0.01°
• γ: 86.86 ± 0.015°
• Cell volume: 937.7 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No