Information card for entry 4114699

Structure parameters

• Chemical name: 5-Acetyl-3a-hydroxy-4-phenyl-3, 3a, 6, 6a-tetrahydro-2H-pentalen-1-one
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O[C@]12CCC(=O)[C@@H]2CC(=C1c1ccccc1)C(=O)C.O[C@@]12CCC(=O)[C@H]2CC(=C1c1ccccc1)C(=O)C
• Title of publication: Three-Component Cycloadditions: The First Transition Metal-Catalyzed [5+2+1] Cycloaddition Reactions
• Authors of publication: Paul A. Wender; Gabriel G. Gamber; Robert D. Hubbard; Lei Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 2876 - 2877
• a: 7.395 ± 0.001 Å
• b: 10.65 ± 0 Å
• c: 16.25 ± 0 Å
• α: 90°
• β: 99.52 ± 0°
• γ: 90°
• Cell volume: 1262.17 ± 0.17 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No