Information card for entry 4038318

Structure parameters

• Formula: C26 H33 N3 O2
• Calculated formula: C26 H33 N3 O2
• SMILES: COc1ccc(cc1)n1cc(C(=O)NC(C)(C)C)c(c2ccccc2)c1NC(C)(C)C
• Title of publication: Palladium-Catalyzed Cycloaddition of Alkynylimines, Double Isocyanides, and H2O/KOAc.
• Authors of publication: Chen, Dianpeng; Yang, Min; Li, Jianming; Cui, Peiying; Su, Lei; Shan, Yingying; You, Jinmao; Rojsitthisak, Pornchai; Liu, Jin-Biao; Qiu, Guanyinsheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.8293 ± 0.0005 Å
• b: 25.4599 ± 0.0014 Å
• c: 10.8562 ± 0.0007 Å
• α: 90°
• β: 98.026 ± 0.006°
• γ: 90°
• Cell volume: 2416.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No