Information card for entry 7123783

Structure parameters

• Chemical name: tert-Butyl (5aS,10bS,11aS)-6-acetyl-11a-hydroperoxy-3,3,10b-trimethyl-1,4-dioxo-1,3,4,5a,6,10b,11,11a-octahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-2-carboxylate (16)
• Formula: C24.5 H32 Cl1.5 N3 O7.25
• Calculated formula: C24.5 H32 Cl1.5 N3 O7.25
• Title of publication: Enantioselective Dearomative [3+2] Cycloaddition of 2-Nitrobenzofurans with Aldehyde-Derived Morita−Baylis−Hillman Carbonates
• Authors of publication: Guo, Hai-Ming; Yang, Xin-He; Li, Jianping; Wang, Dong-Chao; Xie, Ming-Sheng; Qu, Gui-Rong
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.3479 ± 0.0005 Å
• b: 13.311 ± 0.0007 Å
• c: 13.7777 ± 0.0007 Å
• α: 108.424 ± 0.002°
• β: 107.555 ± 0.002°
• γ: 90.707 ± 0.003°
• Cell volume: 1375 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No