Information card for entry 7127002

Structure parameters

• Formula: C15 H11 F2 N3 O2
• Calculated formula: C15 H11 F2 N3 O2
• SMILES: n1(c2ccccc2c(c1C(F)F)C(=O)OC)c1ncccn1
• Title of publication: The copper(ii)-catalyzed and oxidant-promoted regioselective C-2 difluoromethylation of indoles and pyrroles.
• Authors of publication: Zhang, Dong; Fang, Zheng; Cai, Jinlin; Liu, Chengkou; He, Wei; Duan, Jindian; Qin, Ning; Yang, Zhao; Guo, Kai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 58
• Pages of publication: 8119 - 8122
• a: 7.793 ± 0.0016 Å
• b: 9.718 ± 0.0019 Å
• c: 10.297 ± 0.002 Å
• α: 99.54 ± 0.03°
• β: 107.52 ± 0.03°
• γ: 109.15 ± 0.03°
• Cell volume: 671.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No