Information card for entry 4035916

Structure parameters

• Formula: C22 H17 F O3 S
• Calculated formula: C22 H17 F O3 S
• SMILES: S(=O)(=O)(c1ccc(F)cc1)[C@@H]1[C@@H]2Oc3ccccc3[C@H]1c1c(cccc1)C2.S(=O)(=O)(c1ccc(F)cc1)[C@H]1[C@H]2Oc3ccccc3[C@@H]1c1c(cccc1)C2
• Title of publication: Intramolecular Benzannulation of 3-Sulfonyl-2-benzylchromen-4-ones: Synthesis of Sulfonyl Dibenzooxabicyclo[3.3.1]nonanes.
• Authors of publication: Chang, Meng-Yang; Chen, Han-Yu; Tsai, Yu-Lin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 443 - 449
• a: 8.8548 ± 0.0005 Å
• b: 10.0501 ± 0.0006 Å
• c: 20.0035 ± 0.0012 Å
• α: 90°
• β: 101.423 ± 0.002°
• γ: 90°
• Cell volume: 1744.88 ± 0.18 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: 0.0355
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No