Information card for entry 7108189

Structure parameters

• Formula: C18 H30 O8 S
• Calculated formula: C18 H30 O8 S
• SMILES: S(=O)(=O)(O[C@@H]1[C@H]2[C@H](C(=O)CC[C@@]2([C@H]([C@H](OC(=O)C)C1)COCOC)C)C)C.S(=O)(=O)(O[C@H]1[C@@H]2[C@@H](C(=O)CC[C@]2([C@@H]([C@@H](OC(=O)C)C1)COCOC)C)C)C
• Title of publication: Total synthesis of (+/-)-pallambins C and D
• Authors of publication: Xue-Song Xu; Zhen-Wu Li; Yi-Jun Zhang; Xiao-Shui Peng; Henry N. C. Wong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8517
• a: 14.724 ± 0.007 Å
• b: 6.79 ± 0.003 Å
• c: 22.394 ± 0.01 Å
• α: 90°
• β: 108.516 ± 0.009°
• γ: 90°
• Cell volume: 2123 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0675
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No