Information card for entry 1529851

Structure parameters

• Formula: C16 H10 Br F2 N O
• Calculated formula: C16 H10 Br F2 N O
• SMILES: Brc1ccc(cc1)c1onc(c1C(F)F)c1ccccc1
• Title of publication: Difluoromethylation of Terminal Alkynes by Fluoroform.
• Authors of publication: Okusu, Satoshi; Tokunaga, Etsuko; Shibata, Norio
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3802 - 3805
• a: 17.957 ± 0.004 Å
• b: 6.8848 ± 0.0014 Å
• c: 22.81 ± 0.005 Å
• α: 90°
• β: 99.781 ± 0.003°
• γ: 90°
• Cell volume: 2779 ± 1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No