Information card for entry 1554883

Structure parameters

• Formula: C17 H20 O4
• Calculated formula: C17 H20 O4
• SMILES: O[C@@]12Oc3cccc4c3[C@H](OCC4)[C@@]1(CCCC2)C(=O)C.O[C@]12Oc3cccc4c3[C@@H](OCC4)[C@]1(CCCC2)C(=O)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: 12.1636 ± 0.0011 Å
• b: 10.2486 ± 0.0007 Å
• c: 12.3402 ± 0.0011 Å
• α: 90°
• β: 110.011 ± 0.01°
• γ: 90°
• Cell volume: 1445.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No