Information card for entry 7156591

Structure parameters

• Formula: C34 H27 F6 N2 O5 S
• Calculated formula: C34 H27 F6 N2 O5 S
• Title of publication: Synthesis of 4-trifluoromethyl 2-pyrones and pyridones through the Brønsted base-catalyzed Pechmann-type reaction with cyclic 1,3-diones.
• Authors of publication: Yan, Weitao; Wang, Ruo; Zhang, Tesen; Deng, Hongtao; Chen, Jian; Wu, Wei; Weng, Zhiqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 9440 - 9445
• a: 9.0274 ± 0.0004 Å
• b: 12.8372 ± 0.0005 Å
• c: 15.1428 ± 0.0006 Å
• α: 80.836 ± 0.003°
• β: 75.449 ± 0.004°
• γ: 70.099 ± 0.004°
• Cell volume: 1591.87 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No