Information card for entry 4038411

Structure parameters

• Formula: C32 H42 O13
• Calculated formula: C32 H42 O13
• Title of publication: Periselectivity in the aza-Diels-Alder cycloaddition between α-oxoketenes and N-(5-pyrazolyl)imines: a combined experimental and theoretical study.
• Authors of publication: Castillo, Juan-Carlos; Castro-Agudelo, Brian; Gálvez, Jaime; Carissan, Yannick; Rodríguez, Jean; Coquerel, Yoann
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.7851 ± 0.0002 Å
• b: 10.0054 ± 0.0003 Å
• c: 17.1038 ± 0.0004 Å
• α: 99.977 ± 0.002°
• β: 101.184 ± 0.002°
• γ: 90.391 ± 0.002°
• Cell volume: 1616.47 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No