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Information card for entry 2019763
Preview
| Coordinates | 2019763.cif |
|---|---|
| Structure factors | 2019763.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl (4<i>RS</i>)-4-(4-benzyloxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C21 H22 N2 O3 S |
| Calculated formula | C21 H22 N2 O3 S |
| SMILES | N1C(=S)NC(C(=C1C)C(=O)OCC)c1ccc(cc1)OCc1ccccc1 |
| Title of publication | Ethyl (4-benzyloxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate and a redetermination of ethyl (4<i>RS</i>)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate, as its 0.105-hydrate, both at 200K: subtly different hydrogen-bonded ribbons |
| Authors of publication | Sarojini, Balladka K.; Yathirajan, Hemmige S.; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 11.0094 ± 0.0004 Å |
| b | 12.7915 ± 0.0005 Å |
| c | 14.5418 ± 0.0005 Å |
| α | 85.567 ± 0.002° |
| β | 83.815 ± 0.002° |
| γ | 69.15 ± 0.002° |
| Cell volume | 1900.96 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019763.cif 2019763.hkl |
| 181867 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019763.cif 2019763.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019763.cif 2019763.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019763.cif 2019763.hkl |
| 128564 | 2014-12-13 | cif/ hkl/ Adding structures of 2019763, 2019764 via cif-deposit CGI script. |
2019763.cif 2019763.hkl |
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Users of the data should acknowledge the original authors of the
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