Information card for entry 4036863

Structure parameters

• Formula: C26 H18 O4
• Calculated formula: C26 H18 O4
• SMILES: o1c(C(c2ccccc2)c2ccccc2)ccc1c1c(=O)oc2ccccc2c1O
• Title of publication: Lewis Acid Catalyzed Regiospecific Cross-Dehydrative Coupling Reaction of 2-Furylcarbinols with β-Keto Amides or 4-Hydroxycoumarins: A Route to Furyl Enols.
• Authors of publication: Miao, Maozhong; Luo, Yi; Li, Hongli; Xu, Xin; Chen, Zhengkai; Xu, Jianfeng; Ren, Hongjun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5228 - 5235
• a: 10.3383 ± 0.0005 Å
• b: 20.1446 ± 0.0009 Å
• c: 10.3452 ± 0.0005 Å
• α: 90°
• β: 111.134 ± 0.002°
• γ: 90°
• Cell volume: 2009.59 ± 0.17 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: 0.0933
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No