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Information card for entry 2241486
Preview
| Coordinates | 2241486.cif |
|---|---|
| Structure factors | 2241486.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Methyl (2<i>R</i>,3<i>S</i>)-3-[(<i>tert</i>-butylsulfinyl)amino]-2-fluoro-3-phenylpropanoate |
|---|---|
| Formula | C14 H20 F N O3 S |
| Calculated formula | C14 H20 F N O3 S |
| SMILES | S(C(C)(C)C)(N[C@@H](c1ccccc1)[C@H](C(=O)OC)F)=O |
| Title of publication | Crystal structure of methyl (2<i>R</i>,3<i>S</i>)-3-[(<i>tert</i>-butylsulfinyl)amino]-2-fluoro-3-phenylpropanoate |
| Authors of publication | Zhao, Zhiwei; Fan, Wenqiang; Zhang, Yixiang; Li, Ya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1055 - o1056 |
| a | 9.1809 ± 0.0014 Å |
| b | 9.2384 ± 0.0015 Å |
| c | 18.577 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1575.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241486.cif 2241486.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241486.cif 2241486.hkl |
| 174736 | 2016-01-22 | cif/ hkl/ Adding structures of 2241486 via cif-deposit CGI script. |
2241486.cif 2241486.hkl |
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Users of the data should acknowledge the original authors of the
structural data.