Information card for entry 4037817

Structure parameters

• Formula: C13 H13 F N2 O2
• Calculated formula: C13 H13 F N2 O2
• SMILES: c12ccc(cc1c(cn2COCF)CC#N)OC
• Title of publication: Fluoromethoxymethylation of Nitrogen Heterocyclic Compounds with Fluoromethyl Iodide.
• Authors of publication: Wang, Rongkang; Ding, Tianqi; Jiang, Lvqi; He, Wujuan; Yi, Wenbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 4.2319 ± 0.0003 Å
• b: 14.2453 ± 0.0009 Å
• c: 19.5737 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1179.99 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No