Information card for entry 4132019

Structure parameters

• Formula: C79.21 H97.21 Cl0.63 N O15
• Calculated formula: C79.2108 H97.2108 Cl0.63225 N O15
• Title of publication: Asymmetric Induction via a Helically Chiral Anion: Enantioselective Pentacarboxycyclopentadiene Brønsted Acid-Catalyzed Inverse-Electron-Demand Diels-Alder Cycloaddition of Oxocarbenium Ions.
• Authors of publication: Gheewala, Chirag D.; Hirschi, Jennifer S.; Lee, Wai-Hang; Paley, Daniel W.; Vetticatt, Mathew J.; Lambert, Tristan H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 10
• Pages of publication: 3523 - 3527
• a: 15.7236 ± 0.0003 Å
• b: 33.2669 ± 0.0004 Å
• c: 27.9753 ± 0.0005 Å
• α: 90°
• β: 90.4715 ± 0.0015°
• γ: 90°
• Cell volume: 14632.7 ± 0.4 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No