Information card for entry 1513906

Structure parameters

• Formula: C36 H24 O6
• Calculated formula: C36 H24 O6
• SMILES: c1(ccccc1)C1(C(=O)c2c(ccc3c2cccc3)O1)O
• Title of publication: I2-Promoted Selective Oxidative Cross-Coupling/Annulation of 2-Naphthols with Methyl Ketones: A Strategy To Build Naphtho[2,1-b]furan-1(2H)-ones with a Quaternary Center.
• Authors of publication: Gao, Qinghe; Wu, Xia; Liu, Shan; Wu, Anxin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1732 - 1735
• a: 11.695 ± 0.002 Å
• b: 18.236 ± 0.003 Å
• c: 13.348 ± 0.002 Å
• α: 90°
• β: 108.795 ± 0.002°
• γ: 90°
• Cell volume: 2694.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No