Information card for entry 7243570

Structure parameters

• Chemical name: Ethyl (1S,2S,6S)-1-acetyl-2-hydroxy-5-oxo-6-(2-oxo-2-phenylethyl)cyclohex-3-ene-1-carboxylate
• Formula: C19 H20 O6
• Calculated formula: C19 H20 O6
• SMILES: O=C1C=C[C@H](O)[C@]([C@@H]1CC(=O)c1ccccc1)(C(=O)OCC)C(=O)C.O=C1C=C[C@@H](O)[C@@]([C@H]1CC(=O)c1ccccc1)(C(=O)OCC)C(=O)C
• Title of publication: Furan oxidation by Mn(iii)/Co(ii) catalysts ‒ application to benzofuran synthesis
• Authors of publication: Wang, Tingshu; Zhang, Miao; Zheng, Yifan; Seong, Junmo; Lah, Myoung Soo; Koo, Sangho
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 50
• Pages of publication: 31395 - 31399
• a: 21.521 ± 0.004 Å
• b: 11.299 ± 0.002 Å
• c: 6.774 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No