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Information card for entry 4038508
Preview
| Coordinates | 4038508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 Cl O2 |
|---|---|
| Calculated formula | C12 H13 Cl O2 |
| SMILES | Clc1ccccc1[C@]1(O)CCCCC1=O |
| Title of publication | Process for (<i>S</i>)-Ketamine and (<i>S</i>)-Norketamine via Resolution Combined with Racemization. |
| Authors of publication | Gao, Shenghua; Gao, Xuezhi; Wu, Zenong; Li, Houyong; Yang, Zhezhou; Zhang, Fuli |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 13 |
| Pages of publication | 8656 - 8664 |
| a | 7.2414 ± 0.0008 Å |
| b | 8.1329 ± 0.0008 Å |
| c | 18.752 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1104.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0306 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038508.cif |
| 253731 | 2020-07-04 | cif/ Updating files of 4038508, 4038509 Original log message: Adding full bibliography for 4038508--4038509.cif. |
4038508.cif |
| 253377 | 2020-06-24 | cif/ Adding structures of 4038508 via cif-deposit CGI script. |
4038508.cif |
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Users of the data should acknowledge the original authors of the
structural data.