Information card for entry 4027078

Structure parameters

• Formula: C16 H11 Cl I N O2
• Calculated formula: C16 H11 Cl I N O2
• SMILES: IC1=C(C2(N(C1=O)C)C(=CC(=O)C=C2)Cl)c1ccccc1
• Title of publication: Intramolecularipso-Halocyclization of 4-(p-Unsubstituted-aryl)-1-alkynes Leading to Spiro[4,5]trienones: Scope, Application, and Mechanistic Investigations
• Authors of publication: Bo-Xiao Tang; Yue-Hua Zhang; Ren-Jie Song; Dong-Jun Tang; Guo-Bo Deng; Zhi-Qiang Wang; Ye-Xiang Xie; Yuan-Zhi Xia; Jin-Heng Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2837 - 2849
• a: 13.0005 ± 0.0013 Å
• b: 7.0068 ± 0.0007 Å
• c: 17.8353 ± 0.0018 Å
• α: 90°
• β: 106.159 ± 0.002°
• γ: 90°
• Cell volume: 1560.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No