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Information card for entry 2239008
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| Coordinates | 2239008.cif |
|---|---|
| Structure factors | 2239008.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-Bromo-1-[2-(2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]ethanone |
|---|---|
| Formula | C24 H17 Br N2 O5 S |
| Calculated formula | C24 H17 Br N2 O5 S |
| SMILES | c12ccccc1c(c(/C=C/c1ccccc1N(=O)=O)n2S(=O)(=O)c1ccccc1)C(=O)CBr |
| Title of publication | (<i>E</i>)-2-Bromo-1-[2-(2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]ethanone |
| Authors of publication | Kanchanadevi, J.; Anbalagan, G.; Saravanan, V.; Mohanakrishnan, A. K.; Gunasekaran, B.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o149 |
| a | 10.1823 ± 0.0007 Å |
| b | 8.0932 ± 0.0006 Å |
| c | 13.8111 ± 0.0012 Å |
| α | 90° |
| β | 102.749 ± 0.002° |
| γ | 90° |
| Cell volume | 1110.08 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239008.cif 2239008.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239008.cif 2239008.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239008.cif 2239008.hkl |
| 104840 | 2014-03-11 | cif/ hkl/ Adding structures of 2239008 via cif-deposit CGI script. |
2239008.cif 2239008.hkl |
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Users of the data should acknowledge the original authors of the
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