Information card for entry 1516705

Structure parameters

• Formula: C22 H21 N O2
• Calculated formula: C22 H21 N O2
• SMILES: c1(ccccc1)c1c(C(=O)OC)n(cc1C/C=C/c1ccccc1)C
• Title of publication: Efficient Assembly of Polysubstituted Pyrroles via a (3 + 2) Cycloaddition/Skeletal Rearrangement/Redox Isomerization Cascade Reaction.
• Authors of publication: Yu, Yuanyuan; Wang, Chunyu; He, Xinze; Yao, Xiaotong; Zu, Liansuo
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3580 - 3583
• a: 5.9003 ± 0.0003 Å
• b: 14.002 ± 0.0007 Å
• c: 21.7297 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1795.22 ± 0.15 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No