Information card for entry 4129381

Structure parameters

• Formula: C16 H12 Br N O
• Calculated formula: C16 H12 Br N O
• SMILES: Brc1ccc2N3[C@@](Cc2c1)(C)c1ccccc1C3=O
• Title of publication: Enantioselective Arylative Dearomatization of Indoles via Pd-Catalyzed Intramolecular Reductive Heck Reactions.
• Authors of publication: Shen, Chong; Liu, Ren-Rong; Fan, Ren-Jie; Li, Ying-Long; Xu, Teng-Fei; Gao, Jian-Rong; Jia, Yi-Xia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 4936 - 4939
• a: 7.2122 ± 0.0003 Å
• b: 13.7043 ± 0.0005 Å
• c: 27.1641 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.85 ± 0.18 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: 0.0882
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No