Information card for entry 4028386

Structure parameters

• Formula: C21 H19 Br2 N O6
• Calculated formula: C21 H19 Br2 N O6
• SMILES: Brc1ccc(C(=O)C[C@H]2[C@H](N(=O)=O)[C@@H](Oc3ccc(Br)cc23)CC(=O)OCC)cc1
• Title of publication: Organocatalyzed Michael-Michael Cascade Reaction: Asymmetric Synthesis of Polysubstituted Chromans
• Authors of publication: Zhen-Xin Jia; Yong-Chun Luo; Xi-Na Cheng; Peng-Fei Xu; Yu-Cheng Gu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6488 - 6494
• a: 18.5929 ± 0.0017 Å
• b: 18.5929 ± 0.0017 Å
• c: 14.0338 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4201.5 ± 0.6 ų
• Cell temperature: 292 ± 0.2 K
• Ambient diffraction temperature: 292 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No