Information card for entry 2023421

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 sesquisolvate
• Formula: C34 H38 Cl2 N6 O7 S3
• Calculated formula: C34 H38 Cl2 N6 O7 S3
• 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: 26.379 ± 0.005 Å
• b: 6.539 ± 0.002 Å
• c: 22.02 ± 0.005 Å
• α: 90°
• β: 103.05 ± 0.03°
• γ: 90°
• Cell volume: 3700.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes