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Information card for entry 1551647
Preview
| Coordinates | 1551647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 Br O4 S |
|---|---|
| Calculated formula | C17 H17 Br O4 S |
| SMILES | BrC1C(=O)C(OS(=O)(=O)c2ccc(cc2)C)=CC(=CC=1)C(C)C |
| Title of publication | Crystal Structure of 7-Bromo-4-isopropyl-2-[[(4-methylphenyl)sulfonyl]oxy]-tropone |
| Authors of publication | KUBO, Kanji; MATSUMOTO, Taisuke |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2015 |
| Journal volume | 31 |
| Journal issue | 0 |
| Pages of publication | 29 |
| a | 9.4884 ± 0.0006 Å |
| b | 9.5235 ± 0.0006 Å |
| c | 18.154 ± 0.0013 Å |
| α | 90° |
| β | 95.203 ± 0.0018° |
| γ | 90° |
| Cell volume | 1633.69 ± 0.19 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.392 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216258 (current) | 2019-06-20 | cif/ Adding structures of 1551647 via cif-deposit CGI script. |
1551647.cif |
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