Information card for entry 2022416

Structure parameters

• Chemical name: 2-({2-[(4<i>S</i>)-4-Phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine
• Formula: C21 H16 F3 N3 O
• Calculated formula: C21 H16 F3 N3 O
• Title of publication: Synthesis and structures of three new pyridine-containing oxazoline ligands of complexes for asymmetric catalysis
• Authors of publication: Wolińska, Ewa; Wysocki, Waldemar; Branowska, Danuta; Karczmarzyk, Zbigniew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 17.1109 ± 0.0004 Å
• b: 17.1109 ± 0.0004 Å
• c: 5.4205 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1374.41 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No