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Information card for entry 2241268
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| Coordinates | 2241268.cif |
|---|---|
| Structure factors | 2241268.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Nitrophenyl)-1-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one |
|---|---|
| Formula | C23 H18 N2 O5 S |
| Calculated formula | C23 H18 N2 O5 S |
| SMILES | c1(ccccc1)S(=O)(=O)n1c2ccccc2c(c1)C(=O)CCc1c(cccc1)N(=O)=O |
| Title of publication | Crystal structure of 3-(2-nitrophenyl)-1-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one |
| Authors of publication | Umadevi, M.; Raju, Potharaju; Yamuna, R.; Mohanakrishnan, Arasambattu K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o892 - o893 |
| a | 9.0224 ± 0.0007 Å |
| b | 15.4581 ± 0.001 Å |
| c | 15.1347 ± 0.001 Å |
| α | 90° |
| β | 106.349 ± 0.002° |
| γ | 90° |
| Cell volume | 2025.5 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1029 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241268.cif 2241268.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. |
2241268.cif 2241268.hkl |
| 169991 | 2015-11-04 | cif/ hkl/ Adding structures of 2241268 via cif-deposit CGI script. |
2241268.cif 2241268.hkl |
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Users of the data should acknowledge the original authors of the
structural data.