Information card for entry 2021245

Structure parameters

• Chemical name: (3<i>E</i>,5<i>E</i>)-1-(4-Cyanobenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one dichloromethane monosolvate
• Formula: C29 H20 Cl2 F6 N2 O3 S
• Calculated formula: C29 H20 Cl2 F6 N2 O3 S
• SMILES: C1/C(=C\c2ccc(cc2)C(F)(F)F)C(=O)C(=C\c2ccc(cc2)C(F)(F)F)\CN1S(=O)(=O)c1ccc(cc1)C#N.C(Cl)Cl
• 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: 9.7338 ± 0.0006 Å
• b: 12.4558 ± 0.0009 Å
• c: 12.6397 ± 0.0009 Å
• α: 70.586 ± 0.003°
• β: 88.379 ± 0.004°
• γ: 81.726 ± 0.003°
• Cell volume: 1429.97 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes