Information card for entry 2023420

Structure parameters

• Chemical name: 7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one dimethyl sulfoxide monosolvate
• Formula: C16 H16 Cl N3 O3 S
• Calculated formula: C16 H16 Cl N3 O3 S
• SMILES: Clc1ccc(c2nc(c3c(=O)[nH]nc(O)c3c2)C)cc1.S(=O)(C)C
• Title of publication: 7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-d]pyridazin-4(3H)-one: synthesis, solvatomorphism, in vitro anti-inflammatory and cytotoxic activity studies and in silico analysis.
• Authors of publication: Wójcicka, Anna; Bryndal, Iwona; Krupińska, Magdalena; Wolska, Aleksandra; Milewski, Jakub; Pyra, Anna; Becan, Lilianna; Mączyński, Marcin; Matera-Witkiewicz, Agnieszka
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 198 - 211
• a: 6.555 ± 0.002 Å
• b: 10.14 ± 0.003 Å
• c: 12.403 ± 0.004 Å
• α: 83.15 ± 0.03°
• β: 89.65 ± 0.03°
• γ: 88.82 ± 0.03°
• Cell volume: 818.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes