Information card for entry 4035919

Structure parameters

• Formula: C27 H22 O3 S
• Calculated formula: C27 H22 O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[C@@H]1[C@H]2c3ccc4ccccc4c3C[C@@H]1Oc1c2cccc1.c1(ccc(cc1)C)S(=O)(=O)[C@H]1[C@@H]2c3ccc4ccccc4c3C[C@H]1Oc1c2cccc1
• 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: 8.524 ± 0.0016 Å
• b: 10.785 ± 0.002 Å
• c: 12.112 ± 0.002 Å
• α: 110.385 ± 0.006°
• β: 97.83 ± 0.006°
• γ: 98.906 ± 0.006°
• Cell volume: 1009.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No