Information card for entry 7133838

Structure parameters

• Formula: C25 H26 Cl2 F N3 O3
• Calculated formula: C25 H26 Cl2 F N3 O3
• Title of publication: Diastereoselective dearomative cycloaddition of bicyclobutanes with pyridinium ylides: a modular approach to multisubstituted azabicyclo[3.1.1]heptanes
• Authors of publication: Dhake, Kushal; Woelk, Kyla; Krueckl, Liam D. N.; Alberts, Faith; Mutter, James; Pohl, Matthew O.; Thomas, Gilian T.; Sharma, Muskan; Bjornerud-Brown, Jaelyn; Pipaon Fernandez, Nahiane; Schley, Nathan D.; Leitch, David
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 9.8105 ± 0.0003 Å
• b: 10.5343 ± 0.0004 Å
• c: 13.5571 ± 0.0006 Å
• α: 109.987 ± 0.004°
• β: 96.545 ± 0.003°
• γ: 110.033 ± 0.003°
• Cell volume: 1193.91 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No