Information card for entry 4023604

Structure parameters

• Formula: C41 H48 O9
• Calculated formula: C41 H48 O9
• SMILES: C1[C@H]([C@H]([C@H]2[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)O[C@@]([C@@](C)(O2)OC)(C)OC)O[C@H](c2ccccc2)O1)OCc1ccccc1
• Title of publication: Studies Directed toward the Stereochemical Structure Determination of the Naturally Occurring Glucosidase Inhibitor, Kotalanol: Synthesis and Inhibitory Activities against Human Maltase Glucoamylase of Seven-Carbon, Chain-Extended Homologues of Salacinol
• Authors of publication: Ravindranath Nasi; Brian O. Patrick; Lyann Sim; David R. Rose; B. Mario Pinto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6172 - 6181
• a: 13.305 ± 0.0013 Å
• b: 14.0637 ± 0.001 Å
• c: 19.9902 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3740.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No