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Information card for entry 2214557
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| Coordinates | 2214557.cif |
|---|---|
| Structure factors | 2214557.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-bromomethyl-1-phenylsulfonyl-1H-indole-3-carboxylate |
|---|---|
| Formula | C18 H16 Br N O4 S |
| Calculated formula | C18 H16 Br N O4 S |
| SMILES | c1(ccccc1)S(=O)(=O)n1c2ccccc2c(c1CBr)C(=O)OCC |
| Title of publication | Ethyl 2-bromomethyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate |
| Authors of publication | G. Chakkaravarthi; N. Ramesh; A. K. Mohanakrishnan; V. Manivannan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 8 |
| Pages of publication | o3564 - o3564 |
| a | 8.1684 ± 0.0003 Å |
| b | 9.4962 ± 0.0004 Å |
| c | 23.0376 ± 0.0009 Å |
| α | 90° |
| β | 94.147 ± 0.001° |
| γ | 90° |
| Cell volume | 1782.32 ± 0.12 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 | 0.0884 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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