Information card for entry 7156090

Structure parameters

• Formula: C13 H12 F3 N O2
• Calculated formula: C13 H12 F3 N O2
• Title of publication: Grignard-mediated rearrangement of trifluoroacetyl from dihydroisoquinoline enamides to afford tertiary trifluoromethylcarbinols.
• Authors of publication: Achary, Raghavendra; Mathi, Gangadhar Rao; Kim, Seulgi; Hwang, Jong Yeon; Kim, Pilho
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1452 - 1456
• a: 7.8606 ± 0.0002 Å
• b: 8.5158 ± 0.0002 Å
• c: 18.6068 ± 0.0004 Å
• α: 90°
• β: 98.771 ± 0.001°
• γ: 90°
• Cell volume: 1230.96 ± 0.05 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No