Information card for entry 4032339

Structure parameters

• Formula: C20 H17 N0.5 O3
• Calculated formula: C19 H17 N O3
• SMILES: O1c2c(cccc2)C[C@](CN2C(=O)c3c(cccc3)C2=O)(C1)C
• Title of publication: Enantioselective Synthesis of Chiral Oxygen-Containing Heterocycles Using Copper-Catalyzed Aryl C-O Coupling Reactions via Asymmetric Desymmetrization.
• Authors of publication: Zhang, Yong; Wang, Qiuyan; Wang, Ting; He, Huan; Yang, Wenqiang; Zhang, Xinhao; Cai, Qian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1458 - 1463
• a: 5.82677 ± 0.00011 Å
• b: 9.95071 ± 0.00018 Å
• c: 13.6194 ± 0.0003 Å
• α: 90°
• β: 101.711 ± 0.0018°
• γ: 90°
• Cell volume: 773.22 ± 0.03 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No