Information card for entry 4514762

Structure parameters

• Formula: C29.48 H29.66 Cl1.27 N O3
• Calculated formula: C29.483 H29.657 Cl1.275 N O3
• Title of publication: Tuning the Reactivity of Ketones through Unsaturation: Construction of Cyclic and Acyclic Quaternary Stereocenters via Zn-ProPhenol Catalyzed Mannich Reactions
• Authors of publication: Trost, Barry M.; Hung, Chao-I Joey; Gnanamani, Elumalai
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1549
• a: 25.1281 ± 0.0009 Å
• b: 6.268 ± 0.0002 Å
• c: 15.987 ± 0.0006 Å
• α: 90°
• β: 99.524 ± 0.002°
• γ: 90°
• Cell volume: 2483.29 ± 0.15 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No