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Information card for entry 2242335
Preview
| Coordinates | 2242335.cif |
|---|---|
| Structure factors | 2242335.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Oxo-1,3-benzoxathiol-6-yl acetate |
|---|---|
| Formula | C9 H6 O4 S |
| Calculated formula | C9 H6 O4 S |
| SMILES | C1(=O)Oc2c(ccc(c2)OC(=O)C)S1 |
| Title of publication | Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives |
| Authors of publication | de Chazin, Eliza; de Sanches, Paola; Vasconcelos, Thatyana R. A.; Gomes, Claudia R. B.; Wardell, James L.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 78 - 82 |
| a | 5.6232 ± 0.0005 Å |
| b | 14.565 ± 0.0014 Å |
| c | 10.8572 ± 0.0011 Å |
| α | 90° |
| β | 96.045 ± 0.002° |
| γ | 90° |
| Cell volume | 884.28 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
2242335.cif 2242335.hkl |
| 205717 | 2018-01-26 | cif/ hkl/ Adding structures of 2242334, 2242335 via cif-deposit CGI script. |
2242335.cif 2242335.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.