Information card for entry 4031152

Structure parameters

• Formula: C20 H16 Br N O2
• Calculated formula: C20 H18 Br N O2
• SMILES: Brc1ccc2N([C@H]3[C@@H]4C(=O)CC[C@@]([C@H]3c2c1)(c1ccccc1)O4)C
• Title of publication: Chiral Lewis Acid-Catalyzed Enantioselective Cycloadditions between Indoles and Cyclic Carbonyl Ylides Derived from Diazodiketone or Diazoketoester Derivatives.
• Authors of publication: Suga, Hiroyuki; Sekikawa, Yurie; Misawa, Shunta; Kinugawa, Daito; Oda, Rinnosuke; Itoh, Kennosuke; Toda, Yasunori; Kiyono, Ryotaro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6687 - 6696
• a: 5.6115 ± 0.0011 Å
• b: 9.994 ± 0.0019 Å
• c: 28.653 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No