Information card for entry 1550135

Structure parameters

• Formula: C24 H32 O9
• Calculated formula: C24 H32 O9
• SMILES: COC(=O)[C@@H]1[C@@H]2C(=C3[C@]4(C)[C@H]1[C@H](OC)O[C@@H]4C[C@@H]1[C@H]3C3([C@H](CC1=C)O)OCCO3)OCCO2
• 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: 11.1125 ± 0.0004 Å
• b: 8.0779 ± 0.0003 Å
• c: 13.1558 ± 0.0005 Å
• α: 90°
• β: 98.011 ± 0.002°
• γ: 90°
• Cell volume: 1169.41 ± 0.08 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: 0.0321
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No