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Information card for entry 2238883
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| Coordinates | 2238883.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one |
|---|---|
| Formula | C18 H16 Br N O3 S |
| Calculated formula | C18 H16 Br N O3 S |
| SMILES | CCC(=O)c1c2ccccc2n(c1CBr)S(=O)(=O)c1ccccc1 |
| Title of publication | 1-(2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one |
| Authors of publication | Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1802 - o1803 |
| a | 10.2772 ± 0.0007 Å |
| b | 8.661 ± 0.0006 Å |
| c | 18.898 ± 0.0014 Å |
| α | 90° |
| β | 90.676 ± 0.002° |
| γ | 90° |
| Cell volume | 1682 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1289 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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