Information card for entry 1553834

Structure parameters

• Formula: C19 H23 Cl F3 N O4
• Calculated formula: C19 H23 Cl F3 N O4
• SMILES: Clc1cc([C@]2(CC[C@](CC(=O)C)(O2)O)C(F)(F)F)c(NC(=O)C(C)(C)C)cc1.Clc1cc([C@@]2(CC[C@@](CC(=O)C)(O2)O)C(F)(F)F)c(NC(=O)C(C)(C)C)cc1
• Title of publication: Tunable regiodivergent phosphine-catalyzed [3 + 2] cycloaddition of alkynones and trifluoroacetyl phenylamides
• Authors of publication: Sun, Yao-Liang; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2392
• a: 11.287 ± 0.002 Å
• b: 12.727 ± 0.002 Å
• c: 14.808 ± 0.003 Å
• α: 90°
• β: 103.68 ± 0.004°
• γ: 90°
• Cell volume: 2066.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No