Information card for entry 4027459

Structure parameters

• Formula: C19 H15 N O5
• Calculated formula: C19 H15 N O5
• SMILES: N(=O)(=O)c1ccc(c2c(occ2C(=O)OCC)c2ccccc2)cc1
• Title of publication: Palladium-Catalyzed Synthesis of 2,3,4-Trisubstituted Furans via Cascade Reactions of Aryloxy-enynes with Aryl Halides
• Authors of publication: Ende Li; Xingcan Cheng; Chengyu Wang; Yushang Shao; Yanzhong Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7744 - 7748
• a: 8.0434 ± 0.0005 Å
• b: 11.8212 ± 0.0008 Å
• c: 17.4583 ± 0.0011 Å
• α: 90°
• β: 95.022 ± 0.002°
• γ: 90°
• Cell volume: 1653.61 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No