Information card for entry 7231395

Structure parameters

• Formula: C90 H101 N6 O12
• Calculated formula: C90 H101 N6 O12
• Title of publication: Benign catalysis with zinc: atom-economical and divergent synthesis of nitrogen heterocycles by formal [3 + 2] annulation of isoxazoles with ynol ethers
• Authors of publication: Zhu, Xin-Qi; Yuan, Han; Sun, Qing; Zhou, Bo; Han, Xiao-Qin; Zhang, Zhi-Xin; Lu, Xin; Ye, Long-Wu
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 18
• Pages of publication: 4287
• a: 19.911 ± 0.003 Å
• b: 20.945 ± 0.003 Å
• c: 23.811 ± 0.004 Å
• α: 106.471 ± 0.003°
• β: 107.031 ± 0.003°
• γ: 108.096 ± 0.003°
• Cell volume: 8223 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No