Information card for entry 1552333

Structure parameters

• Formula: C18 H13 Cl N2 O
• Calculated formula: C18 H13 Cl N2 O
• SMILES: Clc1c(/C=C/c2n(c3ncccc3)c(=O)ccc2)cccc1
• Title of publication: Rhodium(i)-catalyzed C6-selective C–H alkenylation and polyenylation of 2-pyridones with alkenyl and conjugated polyenyl carboxylic acids
• Authors of publication: Zhao, Haoqiang; Xu, Xin; Luo, Zhenli; Cao, Lei; Li, Bohan; Li, Huanrong; Xu, Lijin; Fan, Qinghua; Walsh, Patrick J.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 5.6055 ± 0.0008 Å
• b: 27.048 ± 0.003 Å
• c: 10.1964 ± 0.0014 Å
• α: 90°
• β: 105.96°
• γ: 90°
• Cell volume: 1486.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.99 K
• Number of distinct elements: 5
• 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: 0.1059
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No