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Information card for entry 2231497
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| Coordinates | 2231497.cif |
|---|---|
| Structure factors | 2231497.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>tert</i>-Butyl <i>N</i>-[3-hydroxy-1-phenyl-4-(pyrimidin-2- ylsulfanyl)butan-2-yl]carbamate monohydrate |
|---|---|
| Formula | C19 H27 N3 O4 S |
| Calculated formula | C19 H27 N3 O4 S |
| SMILES | S(C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c1ncccn1.O |
| Title of publication | <i>tert</i>-Butyl <i>N</i>-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
| Authors of publication | Gomes, Claudia R. B.; Vasconcelos, Thatyana R. A.; Vellasco, Jr, Walcimar T.; 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 | o2313 - o2314 |
| a | 19.4238 ± 0.0007 Å |
| b | 5.1275 ± 0.0002 Å |
| c | 22.4815 ± 0.0008 Å |
| α | 90° |
| β | 114.319 ± 0.002° |
| γ | 90° |
| Cell volume | 2040.38 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2231497.cif 2231497.hkl |
| 181236 | 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 2/23/14. |
2231497.cif 2231497.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. |
2231497.cif 2231497.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231497.cif 2231497.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. | 2231497.cif 2231497.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231497.cif 2231497.hkl |
| 27626 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231497 via cif-deposit CGI script. |
2231497.cif |
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Users of the data should acknowledge the original authors of the
structural data.