Information card for entry 4513983

Structure parameters

• Formula: C60.38 H57 Cl1.75 N4 O9
• Calculated formula: C60.375 H57 Cl1.75 N4 O9
• Title of publication: Stereoselective 1,6-Conjugate Addition/Annulation ofpara-Quinone Methides with Vinyl Epoxides/Cyclopropanes
• Authors of publication: Ma, Chao; Huang, Yuan; Zhao, Yu
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6408
• a: 33.03 ± 0.003 Å
• b: 14.5141 ± 0.0015 Å
• c: 23.743 ± 0.002 Å
• α: 90°
• β: 106.097 ± 0.002°
• γ: 90°
• Cell volume: 10936.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0947
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No