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Information card for entry 8107634
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| Coordinates | 8107634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,5-diaza-methyl-2-methyl-6-oxo-6-phenyl-4-thioxohexanoate |
|---|---|
| Formula | C12 H14 N2 O3 S |
| Calculated formula | C12 H14 N2 O3 S |
| SMILES | S=C(NC(=O)c1ccccc1)NC(C(=O)OC)C |
| Title of publication | Crystal structure of 3,5-diaza-methyl-2-methyl-6-oxo-6-phenyl-4- thioxohexanoate, at 200 K, C12H14N2O3S |
| Authors of publication | Odame, Felix; Hosten, Eric C.; Tshentu, Zenixole R.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2015 |
| Journal volume | 230 |
| Journal issue | 1 |
| Pages of publication | 9 - 10 |
| a | 7.4237 ± 0.0004 Å |
| b | 8.7173 ± 0.0005 Å |
| c | 11.3227 ± 0.0006 Å |
| α | 73.411 ± 0.002° |
| β | 72.173 ± 0.003° |
| γ | 68.967 ± 0.003° |
| Cell volume | 638.24 ± 0.06 Å3 |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287139 (current) | 2023-10-27 | cif/ Adding structures of 8107634 via cif-deposit CGI script. |
8107634.cif |
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Users of the data should acknowledge the original authors of the
structural data.