Information card for entry 7116701

Structure parameters

• Formula: C22 H36 O5 Si
• Calculated formula: C22 H36 O5 Si
• SMILES: c1c2[C@H]3[C@]([C@@H](Cc2c(C(=O)CCC)o1)O[Si](C)(C)C(C)(C)C)(C)OC(C)(C)O3.c1c2[C@@H]3[C@@]([C@H](Cc2c(C(=O)CCC)o1)O[Si](C)(C)C(C)(C)C)(C)OC(C)(C)O3
• Title of publication: Total synthesis of the proposed structure of a polyketide from Phialomyces macrosporus
• Authors of publication: Abe, Hideki; Itaya, Satoko; Sasaki, Kei; Kobayashi, Toyoharu; Ito, Hisanaka
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 17
• Pages of publication: 3586 - 3589
• a: 14.836 ± 0.0015 Å
• b: 9.2966 ± 0.001 Å
• c: 18.3676 ± 0.0019 Å
• α: 90°
• β: 113.488 ± 0.001°
• γ: 90°
• Cell volume: 2323.4 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116564
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No