Information card for entry 2022963

Structure parameters

• Common name: 2-{[5-Amino-1-(4-methylbenzene-1-sulfonyl)-1<i>H</i>-pyrazol-3-yl]oxy}-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate
• Chemical name: 2-[(5-Amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate
• Formula: C23 H27 N3 O7 S
• Calculated formula: C23 H27 N3 O7 S
• Title of publication: Crystal structure of 2-[(5-amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)-oxy]-1-(4-meth-oxy-phen-yl)ethan-1-one 1,4-dioxane monosolvate.
• Authors of publication: Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 1
• Pages of publication: 29 - 33
• a: 8.26968 ± 0.0001 Å
• b: 12.50096 ± 0.00014 Å
• c: 12.76743 ± 0.00016 Å
• α: 116.955 ± 0.0012°
• β: 104.842 ± 0.001°
• γ: 91.0281 ± 0.001°
• Cell volume: 1123.39 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes