Information card for entry 8105114

Structure parameters

• Formula: C53 H50 F2 N6 O10 S2
• Calculated formula: C53 H50 F2 N6 O10 S2
• Title of publication: Crystal structure and anti-inflammatory activity of (3E,5E)-3-(2-fluorobenzylidene)-1-((4-acetamidophenyl)sulfonyl)-5-(pyridin-3-ylmethylene)piperidin-4-one-methanol-hydrate (2/1/1), C53H50F2N6O10S2
• Authors of publication: Wang, An-Qi; Gao, Ru-Ning; Luan, Qing-Hao; Wang, Ze-Ping; Li, Xiao-Ming; Hou, Gui-Ge
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 381 - 384
• a: 15.088 ± 0.005 Å
• b: 23.56 ± 0.009 Å
• c: 15.401 ± 0.006 Å
• α: 90°
• β: 112.254 ± 0.005°
• γ: 90°
• Cell volume: 5067 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No