Information card for entry 8105340

Structure parameters

• Formula: C26 H20 Cl2 F3 N O3 S
• Calculated formula: C26 H20 Cl2 F3 N O3 S
• SMILES: C1C(=C\c2ccc(cc2)F)/C(=O)/C(=C/c2ccc(cc2)F)CN1S(=O)(=O)c1ccc(cc1)F.C(Cl)Cl
• Title of publication: Crystal structure and anti-inflammatory activity of (3E,5E)-3,5-bis(4-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)piperidin-4-one-dichloromethane (1/1), C26H20Cl2F3NO3S
• Authors of publication: Yan, Wei-Bin; Liu, Yong-Jun; Hou, Gui-Ge; Cong, Wei; Meng, Qing-Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 947 - 949
• a: 8.5616 ± 0.0004 Å
• b: 11.6052 ± 0.0006 Å
• c: 14.1451 ± 0.0008 Å
• α: 66.617 ± 0.006°
• β: 82.391 ± 0.004°
• γ: 69.072 ± 0.004°
• Cell volume: 1204.84 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0569
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No