Information card for entry 2023020
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 |
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https://www.crystallography.net/2023020.html