Information card for entry 8105375

Structure parameters

• Formula: C25 H18 F3 N O3 S
• Calculated formula: C25 H18 F3 N O3 S
• SMILES: C1/C(=C\c2c(cccc2)F)C(=O)C(=C\c2c(cccc2)F)\CN1S(=O)(=O)c1ccc(cc1)F
• Title of publication: Crystal structure and anti-inflammatory activity of (3E,5E)-3,5-bis(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)piperidin-4-one, C25H18F3NO3S
• Authors of publication: Zhang, Jia-Jing; Chen, Dian-Xing; Lv, Liang-Yan; Qi, Cong-Hui; Xu, Wei-Cheng; Hou, Gui-Ge
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1051 - 1053
• a: 19.1142 ± 0.0007 Å
• b: 11.6722 ± 0.0005 Å
• c: 9.239 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2061.26 ± 0.13 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No