Information card for entry 2242910

Structure parameters

• Chemical name: 4-(2,6-Dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
• Formula: C17 H12 Cl2 N2 O
• Calculated formula: C17 H12 Cl2 N2 O
• SMILES: Clc1c(c(Cl)ccc1)Cc1c(=O)[nH]nc(c2ccccc2)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
• Authors of publication: El Kali, Fouad; Kansiz, Sevgi; Daoui, Said; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 650 - 654
• a: 5.8511 ± 0.0006 Å
• b: 12.5544 ± 0.0015 Å
• c: 21.069 ± 0.002 Å
• α: 90°
• β: 92.666 ± 0.008°
• γ: 90°
• Cell volume: 1546 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1593
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes