Information card for entry 4123092

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O1C(=C[C@@H](C/C1=C(C)\C(=O)CC)c1ccccc1)C(=O)OC
• Title of publication: Highly Enantioselective Synthesis of 3,4-Dihydropyrans through a Phosphine-Catalyzed [4+2] Annulation of Allenones and β,γ-Unsaturated α-Keto Esters.
• Authors of publication: Yao, Weijun; Dou, Xiaowei; Lu, Yixin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 54 - 57
• a: 5.5979 ± 0.0006 Å
• b: 11.4138 ± 0.0013 Å
• c: 23.919 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1528.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 2.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No