Information card for entry 4028178

Structure parameters

• Formula: C28 H24 I N O6 S
• Calculated formula: C28 H24 I N O6 S
• SMILES: IC1=C(C(=C(N(S(=O)(=O)c2ccc(cc2)C)C1c1ccccc1)C(=O)OC)C(=O)OC)c1ccccc1
• Title of publication: Cyclization and N-Iodosuccinimide-Induced Electrophilic Iodocyclization of 3-Aza-1,5-enynes To Synthesize 1,2-Dihydropyridines and 3-Iodo-1,2-dihydropyridines
• Authors of publication: Xiaoyi Xin; Dongping Wang; Fan Wu; Xincheng Li; Boshun Wan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4065 - 4074
• a: 9.6086 ± 0.0004 Å
• b: 11.3986 ± 0.0005 Å
• c: 14.7124 ± 0.0006 Å
• α: 89.194 ± 0.003°
• β: 83.704 ± 0.003°
• γ: 73.888 ± 0.003°
• Cell volume: 1538.51 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No