Information card for entry 4033247

Structure parameters

• Formula: C28 H28 O5 S
• Calculated formula: C28 H28 O5 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@H]2Cc3c(OC)c(OC)ccc3[C@@H]1C2)c1ccc(C)cc1
• 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: 11.0102 ± 0.0003 Å
• b: 9.1251 ± 0.0002 Å
• c: 11.497 ± 0.0003 Å
• α: 90°
• β: 91.296 ± 0.002°
• γ: 90°
• Cell volume: 1154.8 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No