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Information card for entry 2239408
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| Coordinates | 2239408.cif |
|---|---|
| Structure factors | 2239408.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-1-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one |
|---|---|
| Formula | C17 H14 Br N O3 S |
| Calculated formula | C17 H14 Br N O3 S |
| SMILES | CC(C(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)Br |
| Title of publication | 2-Bromo-1-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one |
| Authors of publication | Ramathilagam, C.; Umarani, P. R.; 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 | 3 |
| Pages of publication | o295 - o296 |
| a | 8.7539 ± 0.0003 Å |
| b | 10.9968 ± 0.0004 Å |
| c | 17.5801 ± 0.0007 Å |
| α | 90° |
| β | 99.231 ± 0.002° |
| γ | 90° |
| Cell volume | 1670.43 ± 0.11 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 | 0.1081 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239408.cif 2239408.hkl |
| 181313 | 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 2/23/94. |
2239408.cif 2239408.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. |
2239408.cif 2239408.hkl |
| 110691 | 2014-04-19 | cif/ hkl/ Adding structures of 2239408 via cif-deposit CGI script. |
2239408.cif 2239408.hkl |
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Users of the data should acknowledge the original authors of the
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