Information card for entry 4515240

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H16.741 N O2
• Title of publication: Divergent Construction of Macrocyclic Alkynes via Catalytic Metal Carbene C(sp2)‒H Insertion and the Buchner Reaction
• Authors of publication: Zeng, Qian; Dong, Kuiyong; Pei, Chao; Dong, Shanliang; Hu, Wenhao; Qiu, Lihua; Xu, Xinfang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10773
• a: 6.2893 ± 0.0005 Å
• b: 20.9264 ± 0.0018 Å
• c: 11.5081 ± 0.001 Å
• α: 90°
• β: 98.463 ± 0.003°
• γ: 90°
• Cell volume: 1498.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0889
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No