Information card for entry 7156432

Structure parameters

• Formula: C31 H31 N O2
• Calculated formula: C31 H31 N O2
• 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: 8.0982 ± 0.0007 Å
• b: 16.4309 ± 0.0013 Å
• c: 10.0674 ± 0.0008 Å
• α: 90°
• β: 113.247 ± 0.002°
• γ: 90°
• Cell volume: 1230.82 ± 0.18 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No