Information card for entry 1511935

Structure parameters

• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: O=C1[C@@]2([C@](OC)(c3ccccc3)Oc3ccccc13)C(=CCO2)C.O=C1[C@]2([C@@](OC)(c3ccccc3)Oc3ccccc13)C(=CCO2)C
• Title of publication: Metal-catalyzed cascade rearrangements of 3-alkynyl flavone ethers.
• Authors of publication: Xiong, Yuan; Schaus, Scott E.; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1962 - 1965
• a: 7.3625 ± 0.0004 Å
• b: 14.6288 ± 0.0009 Å
• c: 15.1302 ± 0.0009 Å
• α: 90°
• β: 102.119 ± 0.004°
• γ: 90°
• Cell volume: 1593.27 ± 0.16 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No