Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235819
Preview
| Coordinates | 2235819.cif |
|---|---|
| Structure factors | 2235819.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-{[5-Bromo-2-(morpholin-4-yl)pyrimidin-4-yl]sulfanyl}- 4-methoxyphenyl)-4-methylbenzenesulfonamide |
|---|---|
| Formula | C22 H23 Br N4 O4 S2 |
| Calculated formula | C22 H23 Br N4 O4 S2 |
| SMILES | COc1ccc(c(c1)Sc1nc(ncc1Br)N1CCOCC1)NS(=O)(=O)c1ccc(cc1)C |
| Title of publication | <i>N</i>-(2-{[5-Bromo-2-(morpholin-4-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)-4-methylbenzenesulfonamide |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Kumar, Mohan; Mallesha, L.; Sridhar, M. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2590 - o2591 |
| a | 10.0321 ± 0.0003 Å |
| b | 17.4842 ± 0.0006 Å |
| c | 13.9095 ± 0.0004 Å |
| α | 90° |
| β | 91.699 ± 0.003° |
| γ | 90° |
| Cell volume | 2438.7 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0706 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235819.cif 2235819.hkl |
| 181280 | 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 2/23/58. |
2235819.cif 2235819.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. |
2235819.cif 2235819.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235819.cif 2235819.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. | 2235819.cif 2235819.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235819.cif 2235819.hkl |
| 65848 | 2012-09-06 | cif/ Adding structures of 2235819 via cif-deposit CGI script. |
2235819.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.