Information card for entry 7159491

Structure parameters

• Formula: C19 H20 F2 O3 S
• Calculated formula: C19 H20 F2 O3 S
• SMILES: S(=O)(=O)(/C=C(OC(F)F)/c1ccccc1)c1ccc(cc1)C(C)(C)C
• Title of publication: A regioselective synthesis of β-difluoromethoxy vinyl sulfones <i>via O</i>-difluoromethylation of β-ketosulfones using sodium chlorodifluoroacetate.
• Authors of publication: Ishu, Km; Prabhakar, Neha Sharma; Singh, Krishna Nand
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 32
• Pages of publication: 6588 - 6594
• a: 21.1418 ± 0.0011 Å
• b: 6.3999 ± 0.0003 Å
• c: 27.776 ± 0.0013 Å
• α: 90°
• β: 96.557 ± 0.004°
• γ: 90°
• Cell volume: 3733.7 ± 0.3 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2711
• Weighted residual factors for all reflections included in the refinement: 0.3195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No