Information card for entry 2023020

Structure parameters

• 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
• SMILES: ClCCC1=C(NNC1=O)C
• 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 ų
• 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