Information card for entry 4027518

Structure parameters

• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: O(c1ccc(c2nn3c(cc4ccc(cc4c3c2)C)C2CC2)cc1)C
• Title of publication: Metal Cocatalyzed Tandem Alkynylative Cyclization Reaction of in Situ Formed N-Iminoisoquinolinium Ylides with Bromoalkynes via C-H Bond Activation
• Authors of publication: Ping Huang; Qin Yang; Zhiyuan Chen; Qiuping Ding; Jingshi Xu; Yiyuan Peng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8092 - 8098
• a: 8.2463 ± 0.0011 Å
• b: 8.2323 ± 0.0011 Å
• c: 13.291 ± 0.0018 Å
• α: 90°
• β: 105.257 ± 0.001°
• γ: 90°
• Cell volume: 870.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No