Information card for entry 1512062

Structure parameters

• Formula: C23 H28 N2 O4 S
• Calculated formula: C23 H28 N2 O4 S
• SMILES: S(=O)(=O)(/N=C(/NC(C)(C)C)\C(=C/c1ccccc1)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Pd-Catalyzed One-Pot Synthesis of Polysubstituted Acrylamidines from Isocyanides, Diazo Compounds, and Imines
• Authors of publication: Yan, Xu; Liao, Jinxi; Lu, Yongzhi; Liu, Jinsong; Zeng, Youlin; Cai, Qian
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2478
• a: 9.54807 ± 0.00018 Å
• b: 13.6451 ± 0.0003 Å
• c: 17.5212 ± 0.0003 Å
• α: 90°
• β: 93.5885 ± 0.0018°
• γ: 90°
• Cell volume: 2278.26 ± 0.08 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: 0.0566
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No