Information card for entry 1555602

Structure parameters

• Formula: C41 H39 N3 O4 S2
• Calculated formula: C41 H39 N3 O4 S2
• SMILES: c1cccc(c1)CN(S(=O)(=O)c1ccc(cc1)C)c1c(c(nc(c1C)c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1)C
• Title of publication: Metal-Free [2 + 2 + 2] Cycloaddition of Ynamides with Nitriles to Construct 2,4-Diaminopyridines.
• Authors of publication: Zhang, Jingyi; Zhang, Qingshuang; Xia, Biao; Wu, Jie; Wang, Xiao-Na; Chang, Junbiao
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3390 - 3393
• a: 38.8089 ± 0.0012 Å
• b: 9.9944 ± 0.0003 Å
• c: 20.8313 ± 0.0007 Å
• α: 90°
• β: 111.915 ± 0.001°
• γ: 90°
• Cell volume: 7496 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.764
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No