Information card for entry 1547604

Structure parameters

• Formula: C9 H7 F2 N O4
• Calculated formula: C9 H7 F2 N O4
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)CC(F)F
• 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: 15.9119 ± 0.0006 Å
• b: 15.9119 ± 0.0006 Å
• c: 20.3939 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4471.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2404
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No