Information card for entry 4132721

Structure parameters

• Formula: C23 H24 O2
• Calculated formula: C23 H24 O2
• SMILES: O1C[C@]2(C(=O)[C@]3([C@@H]([C@@H]1c1ccc(c4ccccc4)cc1)C[C@@H]2C3)C)C
• Title of publication: Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity.
• Authors of publication: Blümel, Marcus; Nagasawa, Shota; Blackford, Katherine; Hare, Stephanie R.; Tantillo, Dean J.; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 29
• Pages of publication: 9291 - 9298
• a: 8.3269 ± 0.0001 Å
• b: 7.6893 ± 0.0001 Å
• c: 13.8728 ± 0.0001 Å
• α: 90°
• β: 100.63 ± 0.001°
• γ: 90°
• Cell volume: 873.005 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No