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Information card for entry 2023020
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| Coordinates | 2023020.cif |
|---|---|
| Structure factors | 2023020.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-Chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one |
|---|---|
| Formula | C6 H9 Cl N2 O |
| Calculated formula | C6 H9 Cl N2 O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-(2-chloro-eth-yl)-5-methyl-1,2-di-hydro-pyrazol-3-one. |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Dukhnovsky, Evgeny A.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 223 - 227 |
| a | 9.842 ± 0.0002 Å |
| b | 6.9145 ± 0.0002 Å |
| c | 11.1807 ± 0.0002 Å |
| α | 90° |
| β | 93.618 ± 0.002° |
| γ | 90° |
| Cell volume | 759.36 ± 0.03 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290336 (current) | 2024-03-05 | cif/ Updating files of 2023020 Original log message: Adding full bibliography for 2023020.cif. |
2023020.cif 2023020.hkl |
| 289257 | 2024-02-01 | cif/ hkl/ Adding structures of 2023020 via cif-deposit CGI script. |
2023020.cif 2023020.hkl |
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Users of the data should acknowledge the original authors of the
structural data.