Information card for entry 4029012

Structure parameters

• Formula: C20 H23 N2 O3 S
• Calculated formula: C20 H23 N2 O3 S
• SMILES: S(=O)(=O)(/N=C(N(C)C)\C(=C\OC)c1c(C)cccc1)c1ccc(C)cc1
• Title of publication: Copper-Catalyzed Reaction of Ketenimine and in Situ Generated Immonium Ion: Access to α,β-Unsaturated Amidines.
• Authors of publication: Yao, Bangben; Shen, Chuang; Liang, Zunjun; Zhang, Yuhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 936
• a: 7.7286 ± 0.0003 Å
• b: 19.906 ± 0.001 Å
• c: 13.2464 ± 0.0007 Å
• α: 90°
• β: 102.301 ± 0.004°
• γ: 90°
• Cell volume: 1991.11 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No