Information card for entry 4028167

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O1C(=O)[C@@]([C@H]1c1c(N(=O)=O)cccc1)(CC)c1ccccc1
• Title of publication: NHC-Promoted Asymmetric β-Lactone Formation from Arylalkylketenes and Electron-Deficient Benzaldehydes or Pyridinecarboxaldehydes
• Authors of publication: James Douglas; James E. Taylor; Gwydion Churchill; Alexandra M. Z. Slawin; Andrew D. Smith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3925 - 3938
• a: 9.679 ± 0.006 Å
• b: 9.166 ± 0.005 Å
• c: 16.543 ± 0.01 Å
• α: 90°
• β: 98.455 ± 0.015°
• γ: 90°
• Cell volume: 1451.7 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0875
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No