Information card for entry 4107292

Structure parameters

• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O=C1C[C@H]2[C@H](Cc3ccccc3[C@@]2(OC)C=C1)C=O
• Title of publication: An Enantioselective Organocatalytic Oxidative Dearomatization Strategy
• Authors of publication: Ngoc T. Vo; Robert D. M. Pace; Fionn O'Har; Matthew J. Gaunt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 404 - 405
• a: 7.6822 ± 0.0002 Å
• b: 8.574 ± 0.0003 Å
• c: 19.742 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.35 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No