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Information card for entry 2311300
Preview
Coordinates | 2311300.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Ethyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
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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 |
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