Information card for entry 1512226

Structure parameters

• Formula: C18 H30 O5 S
• Calculated formula: C18 H30 O5 S
• SMILES: S(=O)(=O)(O[C@H]1[C@@H]2C[C@@H](CC[C@H]2[C@@]2(C)[C@@H](C1)[C@H]([C@H](O)C)C(=O)C2)C)C
• Title of publication: Asymmetric Total Synthesis of (+)-Fusarisetin A via the Intramolecular Pauson-Khand Reaction.
• Authors of publication: Huang, Jun; Fang, Lichao; Long, Rong; Shi, Li-Li; Shen, Hong-Juan; Li, Chuang-Chuang; Yang, Zhen
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 4018 - 4021
• a: 10.1413 ± 0.0001 Å
• b: 8.5445 ± 0.0001 Å
• c: 10.7861 ± 0.0007 Å
• α: 90°
• β: 105.649 ± 0.007°
• γ: 90°
• Cell volume: 900 ± 0.07 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No