Information card for entry 1550136

Structure parameters

• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O1C(=COCC1)[C@H]1C(=C(C)[C@H](O)C[C@H]1C(=C)C)C1=COCCO1
• 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: 8.032 ± 0.0003 Å
• b: 6.3518 ± 0.0002 Å
• c: 16.1371 ± 0.0006 Å
• α: 90°
• β: 93.7797 ± 0.0015°
• γ: 90°
• Cell volume: 821.49 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.0249
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0956
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No