Information card for entry 7117821

Structure parameters

• Formula: C20 H17 Cl O4
• Calculated formula: C20 H17 Cl O4
• SMILES: Clc1ccc(cc1)[C@H]1C(=C(OC(=O)C1)c1ccccc1)C(=O)OCC
• Title of publication: NHC-catalyzed activation of alpha,beta-unsaturated N-acyltriazoles: an easy access to dihydropyranones
• Authors of publication: Qijian Ni; Jiawen Xiong; Xiaoxiao Song; Gerhard Raabe; Dieter Enders
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14628
• a: 9.7149 ± 0.0005 Å
• b: 5.7291 ± 0.0003 Å
• c: 15.133 ± 0.0008 Å
• α: 90°
• β: 91.157 ± 0.003°
• γ: 90°
• Cell volume: 842.1 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections: 0.989
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No