Information card for entry 7243571

Structure parameters

• Chemical name: Ethyl (1R,2S,6S)-1-acetyl-2-hydroxy-6-(2-(naphthalen-2-yl)-2-oxoethyl)-5-oxocyclohex-3-ene-1-carboxylate
• Formula: C23 H22 O6
• Calculated formula: C23 H21.5 O6
• SMILES: O=C1C=C[C@@H](O)[C@]([C@H]1CC(=O)c1cc2ccccc2cc1)(C(=O)OCC)C(=O)C.O=C1C=C[C@H](O)[C@@]([C@@H]1CC(=O)c1cc2ccccc2cc1)(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: 7.6292 ± 0.0015 Å
• b: 18.955 ± 0.004 Å
• c: 27.164 ± 0.005 Å
• α: 90°
• β: 91.56 ± 0.03°
• γ: 90°
• Cell volume: 3926.8 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2201
• Residual factor for significantly intense reflections: 0.1254
• Weighted residual factors for significantly intense reflections: 0.2485
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No