Information card for entry 4025184

Structure parameters

• Formula: C21 H16 Cl2 O3
• Calculated formula: C21 H16 Cl2 O3
• SMILES: Clc1ccc(C2([C@H]3C(=O)[C@@]4(O[C@@H]4C(=O)[C@@]23C)C)c2ccc(Cl)cc2)cc1.Clc1ccc(C2([C@@H]3C(=O)[C@]4(O[C@H]4C(=O)[C@]23C)C)c2ccc(Cl)cc2)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: 13.6787 ± 0.0003 Å
• b: 15.7928 ± 0.0003 Å
• c: 17.9803 ± 0.0004 Å
• α: 90°
• β: 107.204 ± 0.0011°
• γ: 90°
• Cell volume: 3710.4 ± 0.14 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No