Information card for entry 4037698

Structure parameters

• Formula: C16 H11 F3 O4 S
• Calculated formula: C16 H11 F3 O4 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@@H]1[C@H](Oc2ccccc2C1=O)C(F)(F)F.S(=O)(=O)(c1ccccc1)[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: 24.1977 ± 0.0012 Å
• b: 9.9696 ± 0.0005 Å
• c: 12.6028 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3040.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No