Information card for entry 4028076

Structure parameters

• Formula: C40 H40 O6 S
• Calculated formula: C40 H40 O6 S
• SMILES: S([C@@H]([C@H]([C@@H]([C@@H](COCc1ccccc1)OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1)OC)c1ccccc1
• Title of publication: Study of the Endocyclic versus Exocyclic C-O Bond Cleavage Pathways of α- and β-Methyl Furanosides
• Authors of publication: Olivier St-Jean; Michel Prévost; Yvan Guindon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2935 - 2946
• a: 8.9185 ± 0.0011 Å
• b: 10.0484 ± 0.0013 Å
• c: 11.7694 ± 0.0015 Å
• α: 66.01 ± 0.003°
• β: 68.622 ± 0.003°
• γ: 67.713 ± 0.003°
• Cell volume: 863.6 ± 0.19 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No