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Information card for entry 2241077
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| Coordinates | 2241077.cif |
|---|---|
| Structure factors | 2241077.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{[3-Bromo-1-(phenylsulfonyl)-1<i>H</i>-indol-2-yl]methyl}benzenesulfonamide |
|---|---|
| Formula | C21 H17 Br N2 O4 S2 |
| Calculated formula | C21 H17 Br N2 O4 S2 |
| SMILES | c1(ccccc1)S(=O)(=O)n1c(c(c2ccccc12)Br)CNS(=O)(=O)c1ccccc1 |
| Title of publication | Crystal structure of <i>N</i>-{[3-bromo-1-(phenylsulfonyl)-1<i>H</i>-indol-2-yl]methyl}benzenesulfonamide |
| Authors of publication | Umadevi, M.; Raju, P.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o756 - o757 |
| a | 7.5129 ± 0.0006 Å |
| b | 17.4245 ± 0.0014 Å |
| c | 16.0988 ± 0.0014 Å |
| α | 90° |
| β | 98.087 ± 0.003° |
| γ | 90° |
| Cell volume | 2086.5 ± 0.3 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241077.cif 2241077.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241077.cif 2241077.hkl |
| 158331 | 2015-09-26 | cif/ hkl/ Adding structures of 2241077 via cif-deposit CGI script. |
2241077.cif 2241077.hkl |
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