Information card for entry 4028647

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• Title of publication: Total Syntheses of the Coumarin-Containing Natural Products Pimpinellin and Fraxetin Using Au(I)-Catalyzed Intramolecular Hydroarylation (IMHA) Chemistry
• Authors of publication: Aymeric Cervi; Paul Aillard; Nourallah Hazeri; Laurent Petit; Christina L. L. Chai; Anthony C. Willis; Martin G. Banwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9876 - 9882
• a: 12.7674 ± 0.0003 Å
• b: 6.7691 ± 0.0002 Å
• c: 16.1154 ± 0.0005 Å
• α: 90°
• β: 99.797 ± 0.002°
• γ: 90°
• Cell volume: 1372.44 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No