Information card for entry 7119704

Structure parameters

• Formula: C17 H15 Cl2 N O3
• Calculated formula: C17 H15 Cl2 N O3
• SMILES: c1(ccc(cn1)C)OC(C(=O)OC)/C=C/c1cc(c(cc1)Cl)Cl
• Title of publication: Gold-catalyzed highly regio- and enantioselective vinylcarbene insertion into O-H bonds of 2-pyridones.
• Authors of publication: Huang, Daorui; Xu, Guangyang; Peng, Shiyong; Sun, Jiangtao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 3197 - 3200
• a: 5.8604 ± 0.0013 Å
• b: 8.2421 ± 0.0017 Å
• c: 17.962 ± 0.004 Å
• α: 100.255 ± 0.005°
• β: 93.59 ± 0.005°
• γ: 97.437 ± 0.005°
• Cell volume: 843.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No