Information card for entry 1558555

Structure parameters

• Formula: C58 H86 O16 S2 Si2
• Calculated formula: C58 H86 O16 S2 Si2
• SMILES: S=C1O[C@@H]2[C@H](O1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](O[C@@H]1O[C@H]([C@H](OC(=O)c3ccccc3)[C@@H](OC)C1)C)([C@H]2[C@H]1[C@@H]2OC(=S)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(O[C@@H]1O[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](OC)C1)C)CC)CC
• Title of publication: Synthesis of the bis(cyclohexenone) core of (−)-lomaiviticin A
• Authors of publication: Rose, John A.; Mahapatra, Subham; Li, Xin; Wang, Chao; Chen, Lei; Swick, Steven M.; Herzon, Seth B.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 17.815 ± 0.0012 Å
• b: 18.8153 ± 0.0013 Å
• c: 19.2663 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6458 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No