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Information card for entry 4517455
Preview
Coordinates | 4517455.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H15 Br O4 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4517455.html
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