Information card for entry 7062509

Structure parameters

• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: O(c1ccc2c(=O)oc3CC(CC(=O)c3c2c1)(C)C)C
• Title of publication: Rh(iii)-catalyzed cascade annulation reaction of N,N-dimethyl enaminones with iodonium ylides to give substituted isocoumarins
• Authors of publication: Zhang, Mingshuai; Chen, Longkun; Liu, Donghan; Liu, Zhuoyuan; Huang, Jiuzhong; Li, Xiang; Yu, Fuchao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 26
• Pages of publication: 12274 - 12278
• a: 9.6765 ± 0.0005 Å
• b: 13.7501 ± 0.0006 Å
• c: 10.5137 ± 0.0005 Å
• α: 90°
• β: 105.149 ± 0.005°
• γ: 90°
• Cell volume: 1350.27 ± 0.12 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: 0.0554
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No