Information card for entry 7154827

Structure parameters

• Formula: C21 H26 F4 N2 O2
• Calculated formula: C21 H26 F4 N2 O2
• SMILES: F[C@H]1C([C@@H](F)[C@@H](F)C[C@H]1F)(C)[C@H](N(CC=C)C(=O)C)C(=O)NCc1ccccc1.F[C@@H]1C([C@H](F)[C@H](F)C[C@@H]1F)(C)[C@@H](N(CC=C)C(=O)C)C(=O)NCc1ccccc1
• Title of publication: Multicomponent reactions of methyl substituted all-cis tetrafluorocyclohexane aldehydes.
• Authors of publication: Bykova, Tetiana; Al-Maharik, Nawaf; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1117 - 1123
• a: 10.4475 ± 0.0014 Å
• b: 11.766 ± 0.002 Å
• c: 16.901 ± 0.002 Å
• α: 90°
• β: 100.766 ± 0.003°
• γ: 90°
• Cell volume: 2041 ± 0.5 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.047
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No