Information card for entry 4132720

Structure parameters

• Formula: C18 H21 F O2
• Calculated formula: C18 H21 F O2
• SMILES: c1(ccc(cc1)[C@]1(C)[C@H]2[C@]3(C(=O)[C@](CO1)(C)[C@@H](C2)C3)C)F
• 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: 7.6488 ± 0.0001 Å
• b: 14.2419 ± 0.0001 Å
• c: 28.2187 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3073.96 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No