Information card for entry 1550132

Structure parameters

• Formula: C11 H16 O
• Calculated formula: C11 H16 O
• SMILES: O[C@@H]1C(=C([C@@H](C=C)CC1)C=C)C.O[C@H]1C(=C([C@H](C=C)CC1)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: 22.7253 ± 0.0004 Å
• b: 22.7253 ± 0.0004 Å
• c: 7.5782 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3913.68 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No