Information card for entry 2231680

Structure parameters

• Common name: Dihydroagarofuran
• Chemical name: 4α,6α-Dihydroxy-1β-methylsulfonyl-8α,9α-epoxy-2β,12-epoxymethano- β-dihydroagarofuran
• Formula: C16 H24 O8 S
• Calculated formula: C16 H24 O8 S
• SMILES: [C@@]123[C@H]([C@H](C[C@]([C@]41[C@@H]([C@@H]([C@H]1[C@@H]2O1)C(C)(C)O4)O)(C)O)OC3)OS(=O)(=O)C
• Title of publication: 4α,6α-Dihydroxy-1β-methylsulfonyl-8α,9α-epoxy-2β,12-epoxymethano-β-dihydroagarofuran
• Authors of publication: Zhang, Jiwen; Gao, Peng; Li, Longbo; Wu, Wenjun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2496
• a: 9.53 ± 0.003 Å
• b: 10.228 ± 0.003 Å
• c: 17.424 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1698.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0489
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes