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Information card for entry 2241353
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| Coordinates | 2241353.cif |
|---|---|
| Structure factors | 2241353.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Bromo-4-methanesulfonyl-2,3-dimethylbenzene |
|---|---|
| Formula | C9 H11 Br O2 S |
| Calculated formula | C9 H11 Br O2 S |
| SMILES | Brc1c(c(c(S(=O)(=O)C)cc1)C)C |
| Title of publication | Crystal structure of 1-bromo-4-methanesulfonyl-2,3-dimethylbenzene |
| Authors of publication | Dai, Shangwei; Wang, Yifeng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o973 |
| a | 8.808 ± 0.008 Å |
| b | 5.247 ± 0.005 Å |
| c | 22.66 ± 0.02 Å |
| α | 90° |
| β | 100.956 ± 0.015° |
| γ | 90° |
| Cell volume | 1028.2 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2241353.cif 2241353.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241353.cif 2241353.hkl |
| 170470 | 2015-11-22 | cif/ hkl/ Adding structures of 2241353 via cif-deposit CGI script. |
2241353.cif 2241353.hkl |
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Users of the data should acknowledge the original authors of the
structural data.