Information card for entry 1560504

Structure parameters

• Formula: C26 H32 Cl2 O5
• Calculated formula: C26 H32 Cl2 O5
• SMILES: c12c(ccc(c1cc1[C@@]3(CCC[C@@H]([C@@H]3CC(=O)c1c2)C1OCCCO1)C)OC)OC.C(Cl)Cl
• 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: 7.4407 ± 0.0001 Å
• b: 11.6989 ± 0.0001 Å
• c: 28.3425 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467.16 ± 0.04 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No