Information card for entry 7106876

Structure parameters

• Formula: C39 H44 O9
• Calculated formula: C39 H44 O9
• SMILES: O1[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]21C[C@@H]2OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C
• Title of publication: Reducing the conformational flexibility of carbohydrates: locking the 6-hydroxyl group by cyclopropanes
• Authors of publication: Christian Brand; Markus Granitzka; Dietmar Stalke; Daniel B. Werz
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10782
• a: 6.249 ± 0.002 Å
• b: 16.225 ± 0.003 Å
• c: 16.62 ± 0.003 Å
• α: 90°
• β: 91.93 ± 0.02°
• γ: 90°
• Cell volume: 1684.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No