Information card for entry 7133151

Structure parameters

• Formula: C29 H32 Cl2 N2 O4
• Calculated formula: C29 H32 Cl2 N2 O4
• Title of publication: Stereoselective synthesis of 6/7/6-fused heterocycles with multiple stereocenters via internal redox reaction/inverse electron-demand hetero-Diels–Alder reaction sequence
• Authors of publication: Sakai, Dan; Kojima, Tatsuhiro; Kawasaki-Takasuka, Tomoko; Mori, Keiji
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 9.9028 ± 0.0012 Å
• b: 11.7064 ± 0.0012 Å
• c: 11.8877 ± 0.001 Å
• α: 89.667 ± 0.008°
• β: 74.086 ± 0.009°
• γ: 77.512 ± 0.009°
• Cell volume: 1291.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No