Information card for entry 4517455

Structure parameters

• Formula: C15 H15 Br O4
• Calculated formula: C15 H15 Br O4
• SMILES: Brc1ccc([C@@H]2[C@H]3[C@@H](OC(=C2)C(=O)OC)OCC3)cc1
• Title of publication: Modular Chiral Bisoxalamide–Copper-Catalyzed Asymmetric Oxo-Diels–Alder Reaction: Carbonyl Coordination for High Enantio- and Diastereocontrols
• Authors of publication: Chen, Jun-Bo; Xu, Man; Zhang, Jun-Qi; Sun, Bing-Bing; Hu, Jia-Ming; Yu, Jie-Qiang; Wang, Xing-Wang; Xia, Yuanzhi; Wang, Zheng
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 3556
• a: 10.2207 ± 0.0011 Å
• b: 11.4378 ± 0.0015 Å
• c: 12.3943 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1448.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1188
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No