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Information card for entry 2243828
Preview
| Coordinates | 2243828.cif |
|---|---|
| Structure factors | 2243828.hkl |
| Original IUCr paper | HTML |
| Common name | Ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate |
|---|---|
| Chemical name | Ethyl 2-[3-amino-2-(4-methylbenzenesulfonyl)-5-oxo-2,5-dihydro-1<i>H</i>-pyrazol-1-yl]acetate |
| Formula | C14 H17 N3 O5 S |
| Calculated formula | C14 H17 N3 O5 S |
| SMILES | n1(n(c(cc1=O)N)S(=O)(=O)c1ccc(cc1)C)CC(=O)OCC |
| Title of publication | Crystal structure of ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate |
| Authors of publication | Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 615 - 617 |
| a | 9.1398 ± 0.0002 Å |
| b | 11.1525 ± 0.0002 Å |
| c | 16.3795 ± 0.0003 Å |
| α | 90° |
| β | 97.081 ± 0.002° |
| γ | 90° |
| Cell volume | 1656.85 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265244 (current) | 2021-05-15 | cif/ hkl/ Adding structures of 2243828 via cif-deposit CGI script. |
2243828.cif 2243828.hkl |
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Users of the data should acknowledge the original authors of the
structural data.