Information card for entry 7108838

Structure parameters

• Formula: C18 H14 Cl F3 N2
• Calculated formula: C18 H14 Cl F3 N2
• SMILES: Clc1cc(C#N)ccc1C/N=C(C(F)(F)F)\CCc1ccccc1
• Title of publication: An efficient synthesis of optically active trifluoromethyl aldimines via asymmetric biomimetic transamination
• Authors of publication: Mao Liu; Jing Li; Xiao Xiao; Ying Xie; Yian Shi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 1404 - 1406
• a: 14.103 ± 0.003 Å
• b: 7.631 ± 0.0015 Å
• c: 16.683 ± 0.003 Å
• α: 90°
• β: 114.36 ± 0.03°
• γ: 90°
• Cell volume: 1635.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No