Information card for entry 7156091

Structure parameters

• Formula: C15 H15 F3 N2 O
• Calculated formula: C15 H15 F3 N2 O
• SMILES: FC(F)(F)C(O)(CC1=NCCc2c1[nH]c1ccccc21)C
• 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: 6.9263 ± 0.0001 Å
• b: 8.7238 ± 0.0001 Å
• c: 22.5349 ± 0.0004 Å
• α: 90°
• β: 95.292 ± 0.001°
• γ: 90°
• Cell volume: 1355.84 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No