Information card for entry 1511934

Structure parameters

• Formula: C19 H14 O3
• Calculated formula: C19 H14 O3
• SMILES: Cc1ccoc1C1(Oc2c(C1=O)cccc2)c1ccccc1
• 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: 8.7377 ± 0.0005 Å
• b: 8.896 ± 0.0005 Å
• c: 10.4794 ± 0.0006 Å
• α: 71.552 ± 0.002°
• β: 73.334 ± 0.002°
• γ: 69.603 ± 0.002°
• Cell volume: 709.85 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No