Information card for entry 7244997

Structure parameters

• Chemical name: 4-((4-hydroxy-3-methoxyphenyl)(3-hydroxy-5-methyl-1H-pyrazol-4-yl)methyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
• Formula: C16 H18 N4 O4
• Calculated formula: C16 H18 N4 O4
• SMILES: O=C1NNC(=C1C(c1c(O)n[nH]c1C)c1cc(OC)c(O)cc1)C
• Title of publication: Pyrazolone-type compounds: synthesis and in silico assessment of antiviral potential against key viral proteins of SARS-CoV-2
• Authors of publication: Branković, Jovica; Milovanović, Vesna M.; Simijonović, Dušica; Novaković, Slađana; Petrović, Zorica D.; Trifunović, Snežana S.; Bogdanović, Goran A.; Petrović, Vladimir P.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 25
• Pages of publication: 16054 - 16070
• a: 14.9633 ± 0.0003 Å
• b: 12.6206 ± 0.0002 Å
• c: 8.6067 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.34 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No