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Information card for entry 1545928
Preview
| Coordinates | 1545928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 Cl N O |
|---|---|
| Calculated formula | C10 H14 Cl N O |
| SMILES | [Cl-].O[C@@H]1[C@@H]([NH3+])CCc2c1cccc2 |
| Title of publication | Organocatalytic Asymmetric Decarboxylative Amination of β-Keto Acids: Access to Optically Active α-Amino Ketones and 1,2-Amino Alcohols. |
| Authors of publication | Wei, Yi; Zhang, Heng-Xia; Zeng, Jun-Liang; Nie, Jing; Ma, Jun-An |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 8 |
| Pages of publication | 2162 - 2165 |
| a | 4.7337 ± 0.0002 Å |
| b | 6.2908 ± 0.0002 Å |
| c | 33.7597 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1005.32 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54184 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. |
1545928.cif |
| 196062 | 2017-05-05 | cif/ Adding structures of 1545928 via cif-deposit CGI script. |
1545928.cif |
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Users of the data should acknowledge the original authors of the
structural data.