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Information card for entry 4517423
Preview
Coordinates | 4517423.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H24 O5 |
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Calculated formula | C23 H24 O5 |
SMILES | O(C(=O)C1([C@H](C=C(c2ccccc2)[C@H](OC)C1)c1ccccc1)C(=O)OC)C.O=C(OC)C1([C@H](c2ccccc2)C=C(c2ccccc2)[C@@H](OC)C1)C(=O)OC |
Title of publication | Organocatalyzed Kinetic Resolution of α-Functionalized Ketones: The Malonate Unit Leads the Way |
Authors of publication | Liu, Jian; Vasamsetty, Laxmaiah; Anwar, Muhammad; Yang, Shuang; Xu, Weici; Liu, Jinggong; Nagaraju, Sakkani; Fang, Xinqiang |
Journal of publication | ACS Catalysis |
Year of publication | 2020 |
Pages of publication | 2882 - 2893 |
a | 8.4862 ± 0.0004 Å |
b | 11.6076 ± 0.0005 Å |
c | 21.8095 ± 0.0008 Å |
α | 81.344 ± 0.003° |
β | 79.625 ± 0.003° |
γ | 70.309 ± 0.004° |
Cell volume | 1980.25 ± 0.15 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0603 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.1089 |
Weighted residual factors for all reflections included in the refinement | 0.1164 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4517423.html
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Users of the data should acknowledge the original authors of the
structural data.