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Information card for entry 1547568
Preview
| Coordinates | 1547568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 Cl O |
|---|---|
| Calculated formula | C15 H13 Cl O |
| SMILES | Clc1ccc2c(OC[C@@H](C2)c2ccccc2)c1 |
| Title of publication | Iridium-Catalyzed Asymmetric Hydrogenation of 2H-Chromenes: A Highly Enantioselective Approach to Isoflavan Derivatives. |
| Authors of publication | Xia, Jingzhao; Nie, Yu; Yang, Guoqiang; Liu, Yangang; Zhang, Wanbin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4884 - 4887 |
| a | 5.7624 ± 0.0001 Å |
| b | 22.9736 ± 0.0006 Å |
| c | 9.5587 ± 0.0002 Å |
| α | 90° |
| β | 106.003 ± 0.001° |
| γ | 90° |
| Cell volume | 1216.37 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.661 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547568.cif |
| 201719 | 2017-10-05 | cif/ Adding structures of 1547568 via cif-deposit CGI script. |
1547568.cif |
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Users of the data should acknowledge the original authors of the
structural data.