Information card for entry 1511936

Structure parameters

• Formula: C19 H14 O4
• Calculated formula: C19 H14 O4
• SMILES: O1c2ccccc2C(=O)[C@]23Oc4c([C@@]13C(=CCO2)C)cccc4.O1c2ccccc2C(=O)[C@@]23Oc4c([C@]13C(=CCO2)C)cccc4
• 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: 11.8949 ± 0.0007 Å
• b: 8.9065 ± 0.0005 Å
• c: 28.0405 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2970.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No