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Information card for entry 2236298
Preview
| Coordinates | 2236298.cif |
|---|---|
| Structure factors | 2236298.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4- methoxyphenyl)benzenesulfonamide |
|---|---|
| Formula | C22 H23 Br N4 O3 S2 |
| Calculated formula | C22 H23 Br N4 O3 S2 |
| SMILES | COc1ccc(c(c1)Sc1nc(ncc1Br)N1CCCCC1)NS(=O)(=O)c1ccccc1 |
| Title of publication | <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)benzenesulfonamide |
| Authors of publication | Kumar, Mohan; Mallesha, L.; Sridhar, M. A.; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3209 - o3210 |
| a | 13.6081 ± 0.0006 Å |
| b | 14.5662 ± 0.0005 Å |
| c | 14.7502 ± 0.0007 Å |
| α | 74.439 ± 0.004° |
| β | 69.077 ± 0.004° |
| γ | 62.581 ± 0.004° |
| Cell volume | 2405.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 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 2/23/62. |
2236298.cif 2236298.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. |
2236298.cif 2236298.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236298.cif 2236298.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236298.cif 2236298.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236298.cif 2236298.hkl |
| 69867 | 2012-12-21 | cif/ Adding structures of 2236298 via cif-deposit CGI script. |
2236298.cif |
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Users of the data should acknowledge the original authors of the
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