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Information card for entry 1529344
Preview
| Coordinates | 1529344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 Br O6 P S |
|---|---|
| Calculated formula | C13 H18 Br O6 P S |
| SMILES | Brc1ccc(C(=O)C(S(=O)(=O)C)P(=O)(OCC)OCC)cc1 |
| Title of publication | Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations. |
| Authors of publication | Rodrigues, Alessandro; Olivato, Paulo R.; Zukerman-Schpector, Julio; Maganhi, Stella H.; Reis, Adriana K. C. A.; Tiekink, Edward R. T. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 32 |
| Pages of publication | 8714 - 8723 |
| a | 12.3376 ± 0.001 Å |
| b | 19.514 ± 0.002 Å |
| c | 7.6624 ± 0.0009 Å |
| α | 90° |
| β | 102.727 ± 0.009° |
| γ | 90° |
| Cell volume | 1799.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1829 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529344.cif |
| 154717 | 2015-09-06 | cif/ Updating files of 1529344 Original log message: Adding full bibliography for 1529344.cif. |
1529344.cif |
| 152764 | 2015-08-05 | cif/ Adding structures of 1529344 via cif-deposit CGI script. |
1529344.cif |
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Users of the data should acknowledge the original authors of the
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