Information card for entry 4037304

Structure parameters

• Formula: C28 H21 N3 O2
• Calculated formula: C28 H21 N3 O2
• SMILES: c1ccccc1c1[nH]c2c(c1N1C(=O)OCC1)c(ccc2c1ncccc1)c1ccccc1
• Title of publication: Gold-Catalyzed β-Regioselective Formal [3 + 2] Cycloaddition of Ynamides with Pyrido[1,2-b]indazoles: Reaction Development and Mechanistic Insights.
• Authors of publication: Yu, Yinghua; Chen, Gui; Zhu, Lei; Liao, Yun; Wu, Yufeng; Huang, Xueliang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8142 - 8154
• a: 12.544 ± 0.003 Å
• b: 14.099 ± 0.003 Å
• c: 13.291 ± 0.003 Å
• α: 90°
• β: 111.66 ± 0.03°
• γ: 90°
• Cell volume: 2184.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No