Information card for entry 4034580

Structure parameters

• Formula: C24 H22 O2
• Calculated formula: C24 H22 O2
• SMILES: c1cccc2c1[C@@H]1[C@@H](COc3cc(cc(c13)C)C)[C@H](c1ccccc1)O2.c1cccc2c1[C@H]1[C@H](COc3cc(cc(c13)C)C)[C@@H](c1ccccc1)O2
• Title of publication: Brønsted Acid-Catalyzed, Diastereo- and Enantioselective, Intramolecular Oxa-Diels-Alder Reaction of ortho-Quinone Methides and Unactivated Dienophiles.
• Authors of publication: Ukis, Rostyslav; Schneider, Christoph
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7175 - 7188
• a: 11.4273 ± 0.0002 Å
• b: 12.1982 ± 0.0002 Å
• c: 12.8395 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1789.73 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No