Information card for entry 4022652

Structure parameters

• Formula: C10 H8 Br N O3
• Calculated formula: C10 H8 Br N O3
• SMILES: c1(cn(c(cc1)[C@@H]1CC(=O)C=CO1)=O)Br
• Title of publication: Bisoxazoline-Lewis Acid-Catalyzed Direct-Electron Demand oxo-Hetero-Diels-Alder Reactions of N-Oxy-pyridine Aldehyde and Ketone Derivatives
• Authors of publication: Aitor Landa; Bo Richter; Rasmus Lyng Johansen; Anna Minkkilä; Karl Anker Jørgensen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 240 - 245
• a: 7.1454 ± 0.0001 Å
• b: 6.9176 ± 0.0001 Å
• c: 10.0029 ± 0.0002 Å
• α: 90°
• β: 98.292 ± 0.001°
• γ: 90°
• Cell volume: 489.265 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No