Information card for entry 2022418

Structure parameters

• Chemical name: 2-({2-[(3a<i>R</i>,8a<i>S</i>)-8,8a-Dihydro-3a<i>H</i>-indeno[1,2-<i>d</i>]oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine
• Formula: C22 H16 F3 N3 O
• Calculated formula: C22 H16 F3 N3 O
• SMILES: c1(ccc(cn1)C(F)(F)F)Nc1c(cccc1)C1=N[C@H]2[C@H](Cc3ccccc23)O1
• 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: 4.933 ± 0.0005 Å
• b: 10.9919 ± 0.0006 Å
• c: 17.4202 ± 0.0014 Å
• α: 90°
• β: 94.718 ± 0.008°
• γ: 90°
• Cell volume: 941.38 ± 0.13 ų
• Cell temperature: 296.6 ± 0.3 K
• Ambient diffraction temperature: 296.6 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No