Information card for entry 4103933

Structure parameters

• Formula: C21 H22 O2
• Calculated formula: C21 H22 O2
• SMILES: [C@@]12([C@@H]3c4ccccc4[C@@H](C[C@@]3(CO2)C)O1)c1cc(cc(c1)C)C.[C@]12([C@H]3c4ccccc4[C@H](C[C@]3(CO2)C)O1)c1cc(cc(c1)C)C
• Title of publication: Stereocontrolled Synthesis of Complicated Oxacyclic Compounds via Platinum-Catalyzed [4 + 2]-Cycloadditions and Annulations of Enynals with Allylic Alcohols
• Authors of publication: Yu-Chia Hsu; Chun-Ming Ting; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2090 - 2091
• a: 11.3854 ± 0.0012 Å
• b: 10.5567 ± 0.0012 Å
• c: 28.68 ± 0.003 Å
• α: 90°
• β: 99.251 ± 0.003°
• γ: 90°
• Cell volume: 3402.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.3033
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.3393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No