Information card for entry 1512176

Structure parameters

• Formula: C19 H22 I N O3
• Calculated formula: C19 H22 I N O3
• SMILES: Ic1c(CC[C@@](Cc2ccc(cc2)OC)(C(=O)OC)N)cccc1
• Title of publication: Copper-catalyzed enantioselective intramolecular N-arylation, an efficient method for kinetic resolutions.
• Authors of publication: Yang, Wenqiang; Long, Yan; Zhang, Shasha; Zeng, Youlin; Cai, Qian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3598 - 3601
• a: 5.848 ± 0.0002 Å
• b: 11.0146 ± 0.0003 Å
• c: 29.0584 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1871.75 ± 0.1 ų
• Cell temperature: 106.6 ± 0.3 K
• Ambient diffraction temperature: 106.6 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No