Information card for entry 4132018

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: c12c(cccc1)[C@H]([C@H](C(=O)O2)CC)OCC
• 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: 28.7833 ± 0.0004 Å
• b: 7.6635 ± 0.0001 Å
• c: 5.2638 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1161.09 ± 0.03 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No