Information card for entry 1502180

Structure parameters

• Formula: C18 H12 O4
• Calculated formula: C18 H12 O4
• SMILES: o1c(=O)c(c(O)cc1c1ccccc1)C(=O)c1ccccc1
• Title of publication: Syntheses of α-pyrones using gold-catalyzed coupling reactions.
• Authors of publication: Luo, Tuoping; Dai, Mingji; Zheng, Shao-Liang; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2834 - 2836
• a: 3.9157 ± 0.0002 Å
• b: 11.6386 ± 0.0005 Å
• c: 29.2309 ± 0.0011 Å
• α: 90°
• β: 91.618 ± 0.002°
• γ: 90°
• Cell volume: 1331.62 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No