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Information card for entry 8104775
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| Coordinates | 8104775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ethyl 2-(3-benzoylthioureido)propanoate |
|---|---|
| Chemical name | ethyl 2-methyl-4-thio-6-oxo-6-phenyl-3,5-diazahexanoate |
| Formula | C13 H16 N2 O3 S |
| Calculated formula | C13 H16 N2 O3 S |
| SMILES | S=C(NC(=O)c1ccccc1)NC(C(=O)OCC)C |
| Title of publication | Crystal structure of ethyl-2-(3-benzoylthioureido)propanoate, C13H16N2O3S |
| Authors of publication | Chong, Yan Yi; Mark-Lee, Wun Fui; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 591 - 593 |
| a | 8.1998 ± 0.0004 Å |
| b | 9.132 ± 0.0004 Å |
| c | 10.7062 ± 0.0006 Å |
| α | 106.183 ± 0.005° |
| β | 111.506 ± 0.005° |
| γ | 97.589 ± 0.004° |
| Cell volume | 691.27 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273735 (current) | 2022-03-16 | cif/ Adding structures of 8104775 via cif-deposit CGI script. |
8104775.cif |
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Users of the data should acknowledge the original authors of the
structural data.