Information card for entry 4131295

Structure parameters

• Formula: C18 H14 I N O2
• Calculated formula: C18 H14 I N O2
• SMILES: Ic1c([C@H]2[C@]3(C=Nc4c3cccc4)CCOC2=O)cccc1
• 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: 7.3516 ± 0.0002 Å
• b: 13.8595 ± 0.0003 Å
• c: 14.8108 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1509.07 ± 0.06 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0251
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No