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Information card for entry 2242940
Preview
| Coordinates | 2242940.cif |
|---|---|
| Structure factors | 2242940.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one |
|---|---|
| Formula | C15 H13 Br O2 S |
| Calculated formula | C15 H13 Br O2 S |
| SMILES | c1(ccc(cc1)SC(C(=O)c1ccccc1)OC)Br |
| Title of publication | 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Traesel, Henrique J.; Olivato, Paulo R.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 816 - 822 |
| a | 18.0683 ± 0.0013 Å |
| b | 8.019 ± 0.0006 Å |
| c | 9.8513 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1427.35 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.902 |
| 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. |
2242940.cif 2242940.hkl |
| 215247 | 2019-05-17 | cif/ hkl/ Adding structures of 2242940 via cif-deposit CGI script. |
2242940.cif 2242940.hkl |
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Users of the data should acknowledge the original authors of the
structural data.