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Information card for entry 2241990
Preview
| Coordinates | 2241990.cif |
|---|---|
| Structure factors | 2241990.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>R</i>*,3a<i>R</i>*)-2-Phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole |
|---|---|
| Formula | C12 H15 N O3 S |
| Calculated formula | C12 H15 N O3 S |
| SMILES | S(=O)(=O)([C@H]1ON2CCC[C@@H]2C1)c1ccccc1.S(=O)(=O)([C@@H]1ON2CCC[C@H]2C1)c1ccccc1 |
| Title of publication | Crystal structure of (2<i>R</i>*,3a<i>R</i>*)-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole |
| Authors of publication | Hernández, Yaiza; Marcos, Isidro; Garrido, Narciso M.; Sanz, Francisca; Diez, David |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 85 - 87 |
| a | 12.573 ± 0.0004 Å |
| b | 5.4443 ± 0.0002 Å |
| c | 18.2266 ± 0.0006 Å |
| α | 90° |
| β | 97.754 ± 0.002° |
| γ | 90° |
| Cell volume | 1236.22 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2241990.cif 2241990.hkl |
| 189328 | 2016-12-23 | cif/ hkl/ Adding structures of 2241990 via cif-deposit CGI script. |
2241990.cif 2241990.hkl |
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Users of the data should acknowledge the original authors of the
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