Information card for entry 1554884

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: c12cccc3CCO[C@@H](c13)[C@@]1([C@](CCCC1=O)(O2)O)C.c12cccc3CCO[C@H](c13)[C@]1([C@@](CCCC1=O)(O2)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: 7.6075 ± 0.001 Å
• b: 9.2096 ± 0.0012 Å
• c: 19.424 ± 0.003 Å
• α: 90°
• β: 98.561 ± 0.002°
• γ: 90°
• Cell volume: 1345.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No