Information card for entry 4033245

Structure parameters

• Formula: C26 H24 O5 S
• Calculated formula: C26 H24 O5 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@H]2C[C@@H]1c1ccc(OC)c(O)c1C2)c1ccccc1.S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@@H]2C[C@H]1c1ccc(OC)c(O)c1C2)c1ccccc1
• Title of publication: Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes.
• Authors of publication: Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13324 - 13332
• a: 10.3973 ± 0.0005 Å
• b: 11.4451 ± 0.0005 Å
• c: 18.3533 ± 0.0009 Å
• α: 90°
• β: 98.29 ± 0.001°
• γ: 90°
• Cell volume: 2161.19 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No