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Information card for entry 7154155
Preview
| Coordinates | 7154155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 Br O3 P |
|---|---|
| Calculated formula | C20 H24 Br O3 P |
| SMILES | Brc1ccc([C@]([P@@](=O)(OC2CCCCC2)c2ccccc2)(O)C)cc1.Brc1ccc([C@@]([P@](=O)(OC2CCCCC2)c2ccccc2)(O)C)cc1 |
| Title of publication | Addition of optically pure H-phosphinate to ketones: selectivity, stereochemistry and mechanism. |
| Authors of publication | Sun, Yong-Ming; Xin, Nana; Xu, Zhong-Yuan; Liu, Li-Juan; Meng, Fan-Jie; Zhang, He; Fu, Bao-Ci; Liang, Qiu-Ju; Zheng, Hong-Xing; Sun, Li-Jun; Zhao, Chang-Qiu; Han, Li-Biao |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 46 |
| Pages of publication | 9457 |
| a | 10.4511 ± 0.0012 Å |
| b | 19.5742 ± 0.0006 Å |
| c | 11.0005 ± 0.0011 Å |
| α | 90° |
| β | 117.362 ± 0.002° |
| γ | 90° |
| Cell volume | 1998.6 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1627 |
| Residual factor for significantly intense reflections | 0.0889 |
| Weighted residual factors for significantly intense reflections | 0.2117 |
| Weighted residual factors for all reflections included in the refinement | 0.2647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180327 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41. |
7154155.cif |
| 126519 | 2014-11-06 | cif/ Updating files of 7154151, 7154152, 7154153, 7154154, 7154155, 7154156, 7154157 Original log message: Adding full bibliography for 7154151--7154157.cif. |
7154155.cif |
| 125583 | 2014-10-21 | cif/ Adding structures of 7154151, 7154152, 7154153, 7154154, 7154155, 7154156, 7154157 via cif-deposit CGI script. |
7154155.cif |
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Users of the data should acknowledge the original authors of the
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