Information card for entry 7156431

Structure parameters

• Formula: C19 H18 F3 N O4
• Calculated formula: C19 H18 F3 N O4
• Title of publication: Novel binaphthyl and biphenyl α- and β-amino acids and esters: organocatalysis of asymmetric Diels-Alder reactions. A combined synthetic and computational study.
• Authors of publication: Bulman Page, Philip C.; Kinsey, Francesca S.; Chan, Yohan; Strutt, Ian R.; Slawin, Alexandra M. Z.; Jones, Garth A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 40
• Pages of publication: 7400 - 7416
• a: 10.5475 ± 0.0015 Å
• b: 20.671 ± 0.003 Å
• c: 24.988 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5448.1 ± 1.4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No