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Information card for entry 2240354
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| Coordinates | 2240354.cif |
|---|---|
| Structure factors | 2240354.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-methyl-2-sulfanylidene-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C12 H14 N2 O2 S2 |
| Calculated formula | C12 H14 N2 O2 S2 |
| SMILES | c1ccc(C2C(=C(C)NC(=S)N2)C(=O)OCC)s1 |
| Title of publication | Crystal structure of ethyl 6-methyl-2-sulfanylidene-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Suresh, M.; Padusha, M. Syed Ali; Novina, J. Josephine; Vasuki, G.; Viswanathan, Vijayan; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o81 - o82 |
| a | 7.3069 ± 0.0001 Å |
| b | 8.3267 ± 0.0001 Å |
| c | 11.2461 ± 0.0001 Å |
| α | 90.109 ± 0.001° |
| β | 95.156 ± 0.001° |
| γ | 101.276 ± 0.001° |
| Cell volume | 668.183 ± 0.014 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1787 |
| Weighted residual factors for all reflections included in the refinement | 0.1889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240354.cif 2240354.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240354.cif 2240354.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240354.cif 2240354.hkl |
| 129346 | 2015-01-04 | cif/ hkl/ Adding structures of 2240354 via cif-deposit CGI script. |
2240354.cif 2240354.hkl |
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Users of the data should acknowledge the original authors of the
structural data.