Information card for entry 4518546

Structure parameters

• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• Title of publication: Gold-Catalyzed 1,1-Carboalkoxylation of Oxetane-Ynamides via Exocyclic Metal Carbenes: Divergent and Atom-Economical Synthesis of Tricyclic N-Heterocycles
• Authors of publication: Qi, Lin-Jun; Shi, Chong-Yang; Chen, Peng-Fei; Li, Long; Fang, Gang; Qian, Peng-Cheng; Deng, Chao; Zhou, Jin-Mei; Ye, Long-Wu
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 3679 - 3686
• a: 6.923 ± 0.003 Å
• b: 21.697 ± 0.01 Å
• c: 15.616 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345.7 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: C 2 e b
• Hall space group symbol: C -2ac 2
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No