Information card for entry 4028126

Structure parameters

• Formula: C20 H18 Cl N O3
• Calculated formula: C20 H18 Cl N O3
• SMILES: Clc1c(N2C(=O)C(=C(\O)C)/C=CC2c2ccc(OC)cc2)cccc1
• Title of publication: Hydrogen Bond-Assisted 6π-Azaelectrocyclization of Penta-2,4-dienamides: Synthesis of Dihydropyridin-2(3H)-ones
• Authors of publication: Xu Liu; Ning Zhang; Jiming Yang; Yongjiu Liang; Rui Zhang; Dewen Dong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3323 - 3328
• a: 12.269 ± 0.004 Å
• b: 12.814 ± 0.004 Å
• c: 11.38 ± 0.003 Å
• α: 90°
• β: 98.462 ± 0.005°
• γ: 90°
• Cell volume: 1769.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2018
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2448
• Weighted residual factors for all reflections included in the refinement: 0.3123
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No