Information card for entry 1567887

Structure parameters

• Formula: C18 H16 N2 O6
• Calculated formula: C18 H16 N2 O6
• Title of publication: Iridium-Catalyzed Enantioselective Alkynylation and Kinetic Resolution of Alkyl Allylic Alcohols
• Authors of publication: Guo, Jia; Ma, Hao-Ran; Xiong, Wen-Bin; Fan, Luoyi; Zhou, You-Yun; Wong, Henry N. C.; Cui, Jian-Fang
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.6781 ± 0.0003 Å
• b: 9.773 ± 0.0006 Å
• c: 15.2351 ± 0.0009 Å
• α: 90°
• β: 92.831 ± 0.003°
• γ: 90°
• Cell volume: 844.4 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No