Information card for entry 4028169

Structure parameters

• Formula: C16 H14 Br N O2
• Calculated formula: C16 H14 Br N O2
• SMILES: Brc1ccc([C@@]2(C(=O)O[C@@H]2c2ncccc2)CC)cc1
• 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: 5.954 ± 0.017 Å
• b: 8.03 ± 0.03 Å
• c: 15.54 ± 0.04 Å
• α: 90°
• β: 96.65 ± 0.04°
• γ: 90°
• Cell volume: 738 ± 4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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 significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No