Information card for entry 4029011

Structure parameters

• Formula: C19 H22 N2 O3 S
• Calculated formula: C19 H22 N2 O3 S
• SMILES: S(=O)(=O)(/N=C(N(C)C)\C(=C\OC)\c1ccccc1)c1ccc(cc1)C
• 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: 7.998 ± 0.0004 Å
• b: 19.3464 ± 0.0008 Å
• c: 13.199 ± 0.0007 Å
• α: 90°
• β: 110.087 ± 0.001°
• γ: 90°
• Cell volume: 1918.08 ± 0.16 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.104
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.156
• 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