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Information card for entry 2007262
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| Coordinates | 2007262.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C22 H16 Br N O4 S |
|---|---|
| Calculated formula | C22 H16 Br N O4 S |
| SMILES | n1(c(c(c2ccccc12)Br)COC(=O)c1ccccc1)S(=O)(=O)c1ccccc1 |
| Title of publication | (3-Bromo-1-phenylsulfonyl-2-indolyl)methyl Benzoate |
| Authors of publication | Govindasamy, L.; Velmurugan, D.; Ravikumar, K.; Mohanakrishnan, A.K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 635 - 637 |
| a | 9.012 ± 0.002 Å |
| b | 13.492 ± 0.002 Å |
| c | 16.808 ± 0.002 Å |
| α | 90° |
| β | 95.991 ± 0.001° |
| γ | 90° |
| Cell volume | 2032.5 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0909 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections | 0.1311 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Goodness-of-fit parameter for all reflections | 1.069 |
| Goodness-of-fit parameter for significantly intense reflections | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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