Information card for entry 4027079

Structure parameters

• Formula: C22 H14 Br N O2
• Calculated formula: C22 H14 Br N O2
• SMILES: BrC1=C(C23N(C1=O)Cc1c(C3=CC(=O)C=C2)cccc1)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: 6.7473 ± 0.0007 Å
• b: 9.6146 ± 0.001 Å
• c: 27.114 ± 0.003 Å
• α: 90°
• β: 95.106 ± 0.002°
• γ: 90°
• Cell volume: 1752 ± 0.3 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: 0.0556
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No