Information card for entry 1554881

Structure parameters

• Formula: C17 H23 N O4
• Calculated formula: C17 H23 N O4
• SMILES: O1CCc2cccc3O[C@](O)([C@@H]([C@@H]1c23)C(=O)N(CC)CC)C.O1CCc2cccc3O[C@@](O)([C@H]([C@H]1c23)C(=O)N(CC)CC)C
• Title of publication: Copper-catalyzed highly diastereoselective cross-dehydrogenative coupling between 8-hydroxyisochromanes and 1,3-dicarbonyl compounds
• Authors of publication: Zhang, Zhen; Tu, Yong-Qiang; Zhang, Xiao-Ming; Zhang, Fu-Min; Wang, Shao-Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2275
• a: 12.0924 ± 0.001 Å
• b: 16.7422 ± 0.0011 Å
• c: 8.278 ± 0.0007 Å
• α: 90°
• β: 107.825 ± 0.009°
• γ: 90°
• Cell volume: 1595.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No