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Information card for entry 2023019
Preview
| Coordinates | 2023019.cif |
|---|---|
| Structure factors | 2023019.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-cyano-3-(3-hydroxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phenylpropanoate |
|---|---|
| Formula | C16 H17 N3 O3 |
| Calculated formula | C16 H17 N3 O3 |
| Title of publication | Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hy-droxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phen-yl-propano-ate. |
| Authors of publication | Ait Elmachkouri, Younesse; Irrou, Ezaddine; El Monfalouti, Hanae; Mazzah, Ahmed; Hökelek, Tuncer; Mague, Joel T.; Taha, Mohamed Labd; Sebbar, Nada Kheira |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 240 - 246 |
| a | 9.1397 ± 0.0002 Å |
| b | 9.4879 ± 0.0002 Å |
| c | 10.0063 ± 0.0002 Å |
| α | 79.554 ± 0.001° |
| β | 63.787 ± 0.001° |
| γ | 83.054 ± 0.001° |
| Cell volume | 764.75 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290332 (current) | 2024-03-05 | cif/ Updating files of 2023019 Original log message: Adding full bibliography for 2023019.cif. |
2023019.cif 2023019.hkl |
| 289256 | 2024-02-01 | cif/ hkl/ Adding structures of 2023019 via cif-deposit CGI script. |
2023019.cif 2023019.hkl |
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Users of the data should acknowledge the original authors of the
structural data.