Information card for entry 7107224

Structure parameters

• Formula: C23 H18 O4
• Calculated formula: C23 H18 O4
• SMILES: O=C1O[C@@H]([C@H](OC(=O)c2c(c3ccccc13)cccc2)C)c1ccccc1.O=C1O[C@H]([C@@H](OC(=O)c2c(c3ccccc13)cccc2)C)c1ccccc1
• Title of publication: Facile and highly atom-economic method to build biaryl-containing medium-ring lactones
• Authors of publication: Dongdong Wu; Lei Wang; Kai Xu; Jia Song; Hong-Kun Fun; JianHua Xu; Yan Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1168
• a: 8.5137 ± 0.0001 Å
• b: 17.0468 ± 0.0002 Å
• c: 12.0568 ± 0.0001 Å
• α: 90°
• β: 90.034 ± 0.001°
• γ: 90°
• Cell volume: 1749.82 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 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: 0.0772
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No