Information card for entry 4037474

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: O[C@@](C(=O)OC(C)C)(c1[nH]ccc1)/C=C/c1cc2c(cc1)cccc2
• Title of publication: Copper-Catalyzed Chemoselective and Enantioselective Friedel-Crafts 1,2-Addition of Pyrrole with β,γ-Unsaturated α-Ketoesters.
• Authors of publication: Sun, Jianan; Hu, Yanbin; Li, Yanan; Zhang, Sheng; Zha, Zhenggen; Wang, Zhiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5102 - 5110
• a: 11.6882 ± 0.0001 Å
• b: 7.9358 ± 0.0001 Å
• c: 20.2157 ± 0.0002 Å
• α: 90°
• β: 105.231 ± 0.001°
• γ: 90°
• Cell volume: 1809.25 ± 0.03 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0347
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No