Information card for entry 2021242

Structure parameters

• Chemical name: (3<i>E</i>,5<i>E</i>)-1-(4-Fluorobenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one dichloromethane monosolvate
• Formula: C29 H23 Cl2 F6 N O3 S
• Calculated formula: C29 H23 Cl2 F6 N O3 S
• Title of publication: Synthesis, crystal structures and anti-inflammatory activity of four 3,5-bis(arylidene)-<i>N</i>-benzenesulfonyl-4-piperidone derivatives
• Authors of publication: Li, Ning; Bai, Xianyong; Zhang, Lianshuang; Hou, Yun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1171 - 1179
• a: 8.6718 ± 0.0005 Å
• b: 23.5083 ± 0.0012 Å
• c: 14.3939 ± 0.0009 Å
• α: 90°
• β: 102.962 ± 0.002°
• γ: 90°
• Cell volume: 2859.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes