Information card for entry 4518065

Structure parameters

• Formula: C18 H12 O3
• Calculated formula: C18 H12 O3
• SMILES: O=Cc1c(c(c(o1)C=O)c1ccccc1)c1ccccc1
• Title of publication: Directing-Group-Free, Carbonyl Group-Promoted Catalytic C‒H Arylation of Bio-Based Furans
• Authors of publication: Karlinskii, Bogdan Ya.; Kostyukovich, Alexander Yu.; Kucherov, Fedor A.; Galkin, Konstantin I.; Kozlov, Kirill S.; Ananikov, Valentine P.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 11466 - 11480
• a: 12.3333 ± 0.0004 Å
• b: 11.1772 ± 0.0004 Å
• c: 19.7023 ± 0.0006 Å
• α: 90°
• β: 101.316 ± 0.001°
• γ: 90°
• Cell volume: 2663.2 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No