Information card for entry 1554471

Structure parameters

• Formula: C26 H30 O6
• Calculated formula: C26 H30 O6
• SMILES: O1C(C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)c2c1cccc2)(C(=O)OC)C(=O)OC
• Title of publication: A new dehydrogenative [4 + 1] annulation between para-quinone methides (p-QMs) and iodonium ylides for the synthesis of 2,3-dihydrobenzofurans
• Authors of publication: Xiong, Yan-Jie; Shi, Shao-Qing; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 3483
• a: 11.6963 ± 0.0014 Å
• b: 8.9597 ± 0.0008 Å
• c: 23.096 ± 0.002 Å
• α: 90°
• β: 90.67 ± 0.001°
• γ: 90°
• Cell volume: 2420.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No