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Information card for entry 4125637
Preview
Coordinates | 4125637.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H38 O5 |
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Calculated formula | C30 H38 O5 |
SMILES | [C@@]1(O)(C(=O)[C@@]2([C@@H](C1)[C@H]1[C@H](CC2)c2c(CC1)cc(OC)cc2)C)C(=O)OC12CC3CC(C1)CC(C3)C2 |
Title of publication | Bifunctional Photocatalysts for Enantioselective Aerobic Oxidation of β-Ketoesters. |
Authors of publication | Ding, Wei; Lu, Liang-Qiu; Zhou, Quan-Quan; Wei, Yi; Chen, Jia-Rong; Xiao, Wen-Jing |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 1 |
Pages of publication | 63 - 66 |
a | 6.369 ± 0.0003 Å |
b | 14.0432 ± 0.0006 Å |
c | 15.4534 ± 0.0006 Å |
α | 68.518 ± 0.001° |
β | 89.229 ± 0.001° |
γ | 77.501 ± 0.001° |
Cell volume | 1252.37 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.033 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.0906 |
Weighted residual factors for all reflections included in the refinement | 0.091 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4125637.html
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Users of the data should acknowledge the original authors of the
structural data.