Information card for entry 1550131

Structure parameters

• Formula: C16 H20 O2
• Calculated formula: C16 H20 O2
• SMILES: O(c1ccc(cc1)[C@H]1C(=C([C@H](O)CC1)C)C=C)C
• Title of publication: A Copper-Catalyzed Double Coupling Enables a 3-Step Synthesis of the Quassinoid Core Architecture
• Authors of publication: Condakes, Matthew; Rosen, Rachel; Harwood, Stephen; Maimone, Thomas
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 5.5263 ± 0.0001 Å
• b: 7.588 ± 0.0002 Å
• c: 31.5641 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.6 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No