Information card for entry 8105124

Structure parameters

• Formula: C25 H18 Br F3 N2 O3 S
• Calculated formula: C25 H18 Br F3 N2 O3 S
• Title of publication: Crystal structure and anti-inflammatory activity of (3E,5E)-1-((4-bromophenyl)sulfonyl)-3-(pyridin-4-ylmethylene)-5-(2-(trifluoromethyl)benzylidene)piperidin-4-one, C25H18BrF3N2O3S
• Authors of publication: Bai, Xian-Yong; Meng, Qing-Guo; Hou, Gui-Ge; Hou, Yun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 407 - 409
• a: 9.9295 ± 0.0011 Å
• b: 21.755 ± 0.002 Å
• c: 10.2358 ± 0.0011 Å
• α: 90°
• β: 95.022 ± 0.01°
• γ: 90°
• Cell volume: 2202.6 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No