Information card for entry 1549745

Structure parameters

• Formula: C16 H21 F3 N2 O2
• Calculated formula: C16 H21 F3 N2 O2
• SMILES: FC(F)(F)c1nc(OCCN2C(=O)C[C@H]([C@@H]2C(C)C)C)ccc1.FC(F)(F)c1nc(OCCN2C(=O)C[C@@H]([C@H]2C(C)C)C)ccc1
• Title of publication: Diastereoselective C-H carbonylative annulation of aliphatic amines: a rapid route to functionalized γ-lactams.
• Authors of publication: Png, Zhuang Mao; Cabrera-Pardo, Jaime R; Peiró Cadahía, Jorge; Gaunt, Matthew J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 39
• Pages of publication: 7628 - 7633
• a: 13.0203 ± 0.0007 Å
• b: 10.3915 ± 0.0006 Å
• c: 12.893 ± 0.0007 Å
• α: 90°
• β: 103.151 ± 0.002°
• γ: 90°
• Cell volume: 1698.68 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0585
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No