Information card for entry 1560503

Structure parameters

• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• SMILES: o1cc2CCC[C@]3(c2c1C(=O)c1c3cc2c(c1)c(OC)ccc2OC)C
• Title of publication: Asymmetric total synthesis of (+)-xestoquinone and (+)-adociaquinones A and B
• Authors of publication: Lu, Xiao-Long; Qiu, Yuanyou; Yang, Baochao; He, Haibing; Gao, Shuanhu
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 4747 - 4752
• a: 9.1038 ± 0.0003 Å
• b: 11.1728 ± 0.0004 Å
• c: 17.3015 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1759.82 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No