Information card for entry 1546022

Structure parameters

• Formula: C18 H15 Br N2 O4
• Calculated formula: C18 H15 Br N2 O4
• SMILES: Brc1ccc(N2C(=O)[C@@]3(O)N(c4ccccc4[C@]3(C2=O)CC)O)cc1
• Title of publication: Organocatalytic Asymmetric Annulation between Hydroxymaleimides and Nitrosoarenes: Stereoselective Preparation of Chiral Quaternary N-Hydroxyindolines
• Authors of publication: Yang, Yu; Ren, Hong-Xia; Chen, Feng; Zhang, Zheng-Bing; Zou, Ying; Chen, Chao; Song, Xiang-Jia; Tian, Fang; Peng, Lin; Wang, Li-Xin
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 12.578 ± 0.003 Å
• b: 22.365 ± 0.005 Å
• c: 12.644 ± 0.003 Å
• α: 90°
• β: 107.727 ± 0.003°
• γ: 90°
• Cell volume: 3388 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No