Information card for entry 2022674

Structure parameters

• Chemical name: Ethyl [(5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-1-yl)oxy]acetate
• Formula: C22 H23 N3 O6
• Calculated formula: C22 H23 N3 O6
• SMILES: c1(OCC(=O)OCC)nn(CC(=O)OCC)c(=O)c2c(C)nc(c3ccccc3)cc12
• Title of publication: Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates
• Authors of publication: Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 559 - 569
• a: 8.679 ± 0.002 Å
• b: 8.751 ± 0.002 Å
• c: 15.137 ± 0.004 Å
• α: 92.24 ± 0.02°
• β: 106.06 ± 0.03°
• γ: 109.46 ± 0.03°
• Cell volume: 1030.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes