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Information card for entry 4105507
Preview
Coordinates | 4105507.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H18 Br N O2 |
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Calculated formula | C20 H18 Br N O2 |
SMILES | Brc1cc([C@H]2N(c3c(C(=O)[C@@H]2CC=C)cccc3)C(=O)C)ccc1.Brc1cc([C@@H]2N(c3c(C(=O)[C@H]2CC=C)cccc3)C(=O)C)ccc1 |
Title of publication | Kinetic Resolution of 2,3-Dihydro-2-substituted 4-Quinolones by Palladium-Catalyzed Asymmetric Allylic Alkylation |
Authors of publication | Bai-Lin Lei; Chang-Hua Ding; Xiao-Fei Yang; Xiao-Long Wan; Xue-Long Hou |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 18250 - 18251 |
a | 7.4204 ± 0.0014 Å |
b | 13.393 ± 0.002 Å |
c | 17.56 ± 0.003 Å |
α | 90° |
β | 98.428 ± 0.004° |
γ | 90° |
Cell volume | 1726.3 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0875 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.0957 |
Weighted residual factors for all reflections included in the refinement | 0.1041 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.826 |
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/4105507.html
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