Information card for entry 7153164

Structure parameters

• Formula: C21 H18 N O5
• Calculated formula: C21 H18 N O5
• SMILES: O=C(/C(=C1\Nc2c(C1=O)ccc(OCc1ccccc1)c2)C(=O)OC=C)C
• Title of publication: Cu(ii)-catalyzed highly regio- and stereoselective construction of C-C double bonds: an efficient method for the ketonization-olefination of indoles.
• Authors of publication: Bao, Yun-Hong; Zhu, Jia-Yi; Qin, Wen-Bing; Kong, Yu-Bo; Chen, Zheng-Wang; Tang, Shao-Bin; Liu, Liang-Xian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 7938 - 7945
• a: 5.8605 ± 0.0001 Å
• b: 11.8631 ± 0.0002 Å
• c: 14.0648 ± 0.0003 Å
• α: 73.426 ± 0.001°
• β: 83.068 ± 0.001°
• γ: 82.104 ± 0.001°
• Cell volume: 924.9 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No