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Information card for entry 1552104
Preview
Coordinates | 1552104.cif |
---|---|
Structure factors | 1552104.hkl |
Original IUCr paper | HTML |
Chemical name | Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
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Formula | C14 H14 Cl F N2 O2 S |
Calculated formula | C14 H14 Cl F N2 O2 S |
SMILES | S=C1NC(c2cc(F)c(Cl)cc2)C(=C(N1)C)C(=O)OCC |
Title of publication | Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
Authors of publication | Shraddha, K. N.; Devika, S.; Begum, Noor Shahina |
Journal of publication | IUCrData |
Year of publication | 2019 |
Journal volume | 4 |
Journal issue | 7 |
Pages of publication | x190960 |
a | 7.2599 ± 0.0005 Å |
b | 9.4979 ± 0.0007 Å |
c | 11.9596 ± 0.0008 Å |
α | 106.149 ± 0.002° |
β | 90.236 ± 0.002° |
γ | 108.939 ± 0.002° |
Cell volume | 745.18 ± 0.09 Å3 |
Cell temperature | 446 ± 2 K |
Ambient diffraction temperature | 446 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0727 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.158 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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217013 (current) | 2019-07-13 | cif/ hkl/ Adding structures of 1552104 via cif-deposit CGI script. |
1552104.cif 1552104.hkl |
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Users of the data should acknowledge the original authors of the
structural data.