Information card for entry 1547605

Structure parameters

• Formula: C13 H12 F3 N O4
• Calculated formula: C13 H12 F3 N O4
• SMILES: FC(F)(F)CN(C(=O)c1ccc(cc1)C(=O)OC)C(=O)C
• Title of publication: Esterification of Carboxylic Acids with Difluoromethyl Diazomethane and Interrupted Esterification with Trifluoromethyl Diazomethane: A Fluorine Effect.
• Authors of publication: Peng, Shan-Qing; Zhang, Xiao-Wei; Zhang, Long; Hu, Xiang-Guo
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5689 - 5692
• a: 12.455 ± 0.005 Å
• b: 6.376 ± 0.002 Å
• c: 16.642 ± 0.006 Å
• α: 90°
• β: 96.688 ± 0.004°
• γ: 90°
• Cell volume: 1312.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No