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Information card for entry 2311300
Preview
| Coordinates | 2311300.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C14 H15 F N2 O2 S |
| Calculated formula | C14 H15 F N2 O2 S |
| SMILES | S=C1NC(=C(C(=O)OCC)C(N1)c1ccccc1F)C |
| Title of publication | Crystal structure of ethyl 4-(2-fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate. |
| Authors of publication | Krishnamurthy, M. S.; Begum, Noor Shahina |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 10 |
| Pages of publication | o699 - 700 |
| a | 8.9298 ± 0.0006 Å |
| b | 11.587 ± 0.0008 Å |
| c | 15.7459 ± 0.0011 Å |
| α | 100.94 ± 0.002° |
| β | 104.804 ± 0.002° |
| γ | 98.153 ± 0.002° |
| Cell volume | 1515.12 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.12 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.2087 |
| Weighted residual factors for all reflections included in the refinement | 0.2281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311300.cif |
| 245773 | 2019-12-25 | cif/ Adding structures of 2311300 via cif-deposit CGI script. |
2311300.cif |
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Users of the data should acknowledge the original authors of the
structural data.