Information card for entry 4037699

Structure parameters

• Formula: C16 H10 F4 O4 S
• Calculated formula: C16 H10 F4 O4 S
• SMILES: S(=O)(=O)(c1ccc(F)cc1)[C@H]1[C@@H](Oc2ccccc2C1=O)C(F)(F)F.S(=O)(=O)(c1ccc(F)cc1)[C@@H]1[C@H](Oc2ccccc2C1=O)C(F)(F)F
• 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: 8.3801 ± 0.0012 Å
• b: 9.4312 ± 0.0012 Å
• c: 11.0839 ± 0.0015 Å
• α: 97.183 ± 0.006°
• β: 105.437 ± 0.006°
• γ: 113.837 ± 0.006°
• Cell volume: 745.01 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No