Information card for entry 4036862

Structure parameters

• Formula: C27 H23 N O3
• Calculated formula: C27 H23 N O3
• SMILES: C(c1ccccc1)(c1ccccc1)c1ccc(C(=C(C)\O)\C(=O)Nc2ccccc2)o1
• 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: 17.4991 ± 0.0009 Å
• b: 14.1069 ± 0.0006 Å
• c: 17.6306 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4352.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No