Information card for entry 4025608

Structure parameters

• Formula: C18 H17 Br I N O3 S
• Calculated formula: C18 H17 Br I N O3 S
• SMILES: BrC1=C(C(c2ccc(cc2)OC)N(C1)S(=O)(=O)c1ccc(cc1)C)I
• Title of publication: Synthesis of Five- and Six-Membered Dihalogenated Heterocyclic Compounds by Electrophile-Triggered Cyclization
• Authors of publication: Ke-Gong Ji; Hai-Tao Zhu; Fang Yang; Ali Shaukat; Xiao-Feng Xia; Yan-Fang Yang; Xue-Yuan Liu; Yong-Min Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5670 - 5678
• a: 8.392 ± 0.004 Å
• b: 18.882 ± 0.009 Å
• c: 12.334 ± 0.006 Å
• α: 90°
• β: 101.513 ± 0.006°
• γ: 90°
• Cell volume: 1915.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No