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Information card for entry 2231513
Preview
| Coordinates | 2231513.cif |
|---|---|
| Structure factors | 2231513.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-{(2<i>S</i>)-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]- 1-phenyl-2-butyl}-4-methylbenzenesulfonamide |
|---|---|
| Formula | C20 H23 N3 O3 S3 |
| Calculated formula | C20 H23 N3 O3 S3 |
| SMILES | S(c1sc(nn1)C)C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1 |
| Title of publication | <i>N</i>-{(2<i>S</i>)-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenyl-2-butyl}-4-methylbenzenesulfonamide |
| Authors of publication | Gomes, Claudia R. B.; Vasconcelos, Thatyana R. A.; Junior, Walcimar T. Vellasco; Cunico, Wilson; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2447 - o2448 |
| a | 5.042 ± 0.0002 Å |
| b | 18.484 ± 0.0008 Å |
| c | 22.965 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2140.25 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.174 |
| Weighted residual factors for all reflections included in the refinement | 0.206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.291 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231513.cif 2231513.hkl |
| 181237 | 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 2/23/15. |
2231513.cif 2231513.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231513.cif 2231513.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231513.cif 2231513.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. | 2231513.cif 2231513.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231513.cif 2231513.hkl |
| 27642 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231513 via cif-deposit CGI script. |
2231513.cif |
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Users of the data should acknowledge the original authors of the
structural data.