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Information card for entry 7212101
Preview
| Coordinates | 7212101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-(2-chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro- pyrimidine-5-carboxylic acid ethyl ester |
|---|---|
| Chemical name | 4-(2-chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5- carboxylic acid ethyl ester |
| Formula | C14 H15 Cl N2 O2 S |
| Calculated formula | C14 H15 Cl N2 O2 S |
| SMILES | S=C1NC(C(=C(N1)C)C(=O)OCC)c1c(Cl)cccc1 |
| 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 | 11.534 ± 0.005 Å |
| b | 12.54 ± 0.005 Å |
| c | 12.618 ± 0.005 Å |
| α | 81.012 ± 0.005° |
| β | 64.177 ± 0.005° |
| γ | 64.737 ± 0.005° |
| Cell volume | 1484.7 ± 1.1 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.1149 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180452 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/21. |
7212101.cif |
| 92606 | 2014-01-12 | cif/ Adding structures of 7212096, 7212097, 7212098, 7212099, 7212100, 7212101, 7212102, 7212103 via cif-deposit CGI script. |
7212101.cif |
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Users of the data should acknowledge the original authors of the
structural data.