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Information card for entry 1546665
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| Coordinates | 1546665.cif |
|---|---|
| Structure factors | 1546665.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine 2,2-dioxide |
|---|---|
| Formula | C8 H15 N O5 S |
| Calculated formula | C8 H15 N O5 S |
| SMILES | S1(=O)(=O)O[C@@H](CN1C(=O)OC(C)(C)C)C |
| Title of publication | (<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine 2,2-dioxide |
| Authors of publication | Laus, Gerhard; Wurst, Klaus; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170869 |
| a | 9.4093 ± 0.0003 Å |
| b | 10.5822 ± 0.0004 Å |
| c | 12.2844 ± 0.0005 Å |
| α | 90° |
| β | 107.64 ± 0.001° |
| γ | 90° |
| Cell volume | 1165.66 ± 0.07 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1546665.cif 1546665.hkl |
| 199259 | 2017-07-25 | cif/ hkl/ Adding structures of 1546665 via cif-deposit CGI script. |
1546665.cif 1546665.hkl |
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Users of the data should acknowledge the original authors of the
structural data.