Information card for entry 4033071

Structure parameters

• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: O(C(C)(C)C)C(=O)/N=C1/N(c2ccccc2)[C@@H]2C=C[C@H]1[C@H]1C(=O)N(C)C(=O)[C@@H]21.O(C(C)(C)C)C(=O)/N=C1/N(c2ccccc2)[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(C)C(=O)[C@H]21
• Title of publication: A Chemoselective N-Arylation Reaction of 2-Aminopyridine Derivatives with Arynes.
• Authors of publication: Cheng, Bin; Wei, Jian; Zu, Bing; Zhao, Jianfei; Wang, Taimin; Duan, Xiaoguang; Wang, Renqi; Li, Yun; Zhai, Hongbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9410 - 9417
• a: 9.8054 ± 0.0019 Å
• b: 10.1259 ± 0.0019 Å
• c: 10.558 ± 0.002 Å
• α: 89.345 ± 0.003°
• β: 88.968 ± 0.004°
• γ: 70.63 ± 0.003°
• Cell volume: 988.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.126
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No