Information card for entry 4037322

Structure parameters

• Formula: C22.5 H14 Cl3 N5 O3
• Calculated formula: C22.5 H14 Cl3 N5 O3
• SMILES: Clc1c(OC(COn2nnc3c2cccc3)c2ccccc2)c(c(c(O)c1Cl)C#N)C#N.ClCCl
• Title of publication: DDQ-Mediated Three-Component Dioxygenation of Alkenes.
• Authors of publication: Zhang, Tian-Shu; Xiong, Yan-Jie; Hao, Wen-Juan; Zhu, Xiao-Tong; Wang, Shu-Liang; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9350 - 9355
• a: 8.091 ± 0.0008 Å
• b: 12.068 ± 0.0011 Å
• c: 13.328 ± 0.0012 Å
• α: 75.317 ± 0.001°
• β: 73.664 ± 0.001°
• γ: 80.916 ± 0.002°
• Cell volume: 1202.79 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2414
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No