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Information card for entry 2241140
Preview
| Coordinates | 2241140.cif |
|---|---|
| Structure factors | 2241140.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene 2,2-dioxide |
|---|---|
| Formula | C8 H7 F O2 S |
| Calculated formula | C8 H7 F O2 S |
| SMILES | S1(=O)(=O)C(F)c2ccccc2C1 |
| Title of publication | Crystal structure of 1-fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene 2,2-dioxide |
| Authors of publication | Zou, Ying; Qiu, Zibin; Tang, Renming; Yuan, Kaixu; Li, Ya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o749 |
| a | 5.7772 ± 0.0005 Å |
| b | 8.3886 ± 0.0006 Å |
| c | 16.8717 ± 0.0012 Å |
| α | 90° |
| β | 99.742 ± 0.006° |
| γ | 90° |
| Cell volume | 805.86 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.185 |
| Weighted residual factors for all reflections included in the refinement | 0.2051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| 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. |
2241140.cif 2241140.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241140.cif 2241140.hkl |
| 158389 | 2015-09-26 | cif/ hkl/ Adding structures of 2241140 via cif-deposit CGI script. |
2241140.cif 2241140.hkl |
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Users of the data should acknowledge the original authors of the
structural data.