Information card for entry 1513403

Structure parameters

• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: n1(c(cc(C(=O)OCC)c1c1ccccc1)c1ccccc1)C(=O)C
• Title of publication: Pd-catalyzed oxidative coupling of enamides and alkynes for synthesis of substituted pyrroles.
• Authors of publication: Zhao, Mi-Na; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 608 - 611
• a: 13.262 ± 0.004 Å
• b: 9.481 ± 0.003 Å
• c: 14.406 ± 0.005 Å
• α: 90°
• β: 100.905 ± 0.005°
• γ: 90°
• Cell volume: 1778.7 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No