Information card for entry 4513027

Structure parameters

• Formula: C23 H24 Br N O
• Calculated formula: C23 H24 Br N O
• SMILES: Brc1ccc([C@H]2N3[C@@H](CC(=O)C2)C2(CCCCC2)c2ccccc32)cc1
• Title of publication: Catalytic Asymmetric Formal Aza-Diels‒Alder Reactions of α,β-Unsaturated Ketones and 3H-Indoles
• Authors of publication: Hu, Haoxiang; Meng, Chunna; Dong, Yun; Li, Xin; Ye, Jinxing
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 3700
• a: 7.2425 ± 0.0008 Å
• b: 15.4541 ± 0.0017 Å
• c: 17.01 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903.9 ± 0.4 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: 0.0515
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No