Information card for entry 1556154

Structure parameters

• Formula: C18 H14 O3
• Calculated formula: C18 H14 O3
• SMILES: O1COc2ccc(cc12)c1oc(c(c1)C)c1ccccc1
• Title of publication: Synthesis of polysubstituted furans via copper-mediated annulation of alkyl ketones with α,β-unsaturated carboxylic acids.
• Authors of publication: Yang, Yuzhu; Yao, Jinzhong; Zhang, Yuhong
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3206 - 3209
• a: 5.5563 ± 0.0005 Å
• b: 23.1971 ± 0.0019 Å
• c: 10.5069 ± 0.0008 Å
• α: 90°
• β: 96.804 ± 0.009°
• γ: 90°
• Cell volume: 1344.7 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No