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Information card for entry 7212102
Preview
Coordinates | 7212102.cif |
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Original paper (by DOI) | HTML |
Common name | 4-(3-Methoxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro- pyrimidine-5-carboxylic acid ethyl ester |
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Chemical name | 4-(3-Methoxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5- carboxylic acid ethyl ester |
Formula | C15 H18 N2 O3 S |
Calculated formula | C15 H18 N2 O3 S |
SMILES | S=C1NC(C(=C(N1)C)C(=O)OCC)c1cccc(OC)c1 |
Title of publication | Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates |
Authors of publication | Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Vasu,; Row, T. N. Guru |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 4 |
Pages of publication | 1205 |
a | 12.286 ± 0.002 Å |
b | 8.2534 ± 0.001 Å |
c | 15.956 ± 0.003 Å |
α | 90° |
β | 106.98 ± 0.02° |
γ | 90° |
Cell volume | 1547.4 ± 0.5 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0886 |
Residual factor for significantly intense reflections | 0.0494 |
Weighted residual factors for significantly intense reflections | 0.1189 |
Weighted residual factors for all reflections included in the refinement | 0.1297 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7212102.html
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Users of the data should acknowledge the original authors of the
structural data.