Information card for entry 4025185

Structure parameters

• Formula: C23 H22 O5
• Calculated formula: C23 H22 O5
• SMILES: O=C1C(=C(C(=O)C=C1C)C)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Kinetic Evidence for Dihapto (η2) π-Aryl Participation in Acid-Catalyzed Ring Opening of Diarylhomobenzoquinone Epoxides
• Authors of publication: Haruyasu Asahara; Kohta Saito; Naohiko Ikuma; Takumi Oshima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 733 - 740
• a: 8.9422 ± 0.0002 Å
• b: 10.7454 ± 0.0003 Å
• c: 10.7371 ± 0.0003 Å
• α: 90°
• β: 110.343 ± 0.0014°
• γ: 90°
• Cell volume: 967.35 ± 0.04 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No