Information card for entry 1502148

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: c12c(cccc1ccc(/C=C/c1ccccc1)n2)OC
• Title of publication: Iron-catalyzed direct alkenylation of 2-substituted azaarenes with N-sulfonyl aldimines via C-H bond activation.
• Authors of publication: Qian, Bo; Xie, Pan; Xie, Yinjun; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2580 - 2583
• a: 10.424 ± 0.019 Å
• b: 16.83 ± 0.003 Å
• c: 7.934 ± 0.015 Å
• α: 90°
• β: 94.025 ± 0.019°
• γ: 90°
• Cell volume: 1388 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No