Information card for entry 4037459

Structure parameters

• Formula: C26 H21 F3 N2 O2
• Calculated formula: C26 H21 F3 N2 O2
• SMILES: O=C1N([C@H]([C@]21N(C(=O)c1c2cccc1)Cc1ccccc1)c1ccc(cc1)C(F)(F)F)CC.O=C1N([C@@H]([C@@]21N(C(=O)c1c2cccc1)Cc1ccccc1)c1ccc(cc1)C(F)(F)F)CC
• Title of publication: Palladium-Catalyzed, Multicomponent Approach to β-Lactams via Aryl Halide Carbonylation.
• Authors of publication: Torres, Gerardo M.; De La Higuera Macias, Maximiliano; Quesnel, Jeffrey S.; Williams, Oliver P.; Yempally, Veeranna; Bengali, Ashfaq A.; Arndtsen, Bruce A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12106 - 12115
• a: 24.1714 ± 0.0006 Å
• b: 15.5157 ± 0.0004 Å
• c: 12.1639 ± 0.0003 Å
• α: 90°
• β: 106.879 ± 0.001°
• γ: 90°
• Cell volume: 4365.38 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No