Information card for entry 4037696

Structure parameters

• Formula: C23 H19 F O6 S
• Calculated formula: C23 H19 F O6 S
• SMILES: S(=O)(=O)(c1ccc(F)cc1)[C@H]1[C@@H](Oc2c(C1=O)cccc2)c1cc(OC)c(OC)cc1.S(=O)(=O)(c1ccc(F)cc1)[C@@H]1[C@H](Oc2c(C1=O)cccc2)c1cc(OC)c(OC)cc1
• Title of publication: Gram-Scale Synthesis of 3-Sulfonyl Flavanones.
• Authors of publication: Chang, Meng-Yang; Tsai, Yu-Lin; Chang, Yu-Lun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 20.5754 ± 0.0016 Å
• b: 11.9457 ± 0.0008 Å
• c: 8.2774 ± 0.0006 Å
• α: 90°
• β: 93.216 ± 0.004°
• γ: 90°
• Cell volume: 2031.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No