Information card for entry 7151177

Structure parameters

• Formula: C15 H22 F3 N O6 S2
• Calculated formula: C15 H22 F3 N O6 S2
• SMILES: C12([C@H](NC(=O)C(F)(F)F)[C@H]3OCO[C@@H]3[C@@H]([C@@H](O)C1)OCOC)SCCCS2
• Title of publication: D-glucosamine trimethylene dithioacetal derivatives: formation of six- and seven-membered ring amino carbasugars. Synthesis of (-)-calystegine B3.
• Authors of publication: Chen, Yue-Lei; Redlich, Hartmut; Bergander, Klaus; Fröhlich, Roland
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3330 - 3339
• a: 9.905 ± 0.001 Å
• b: 9.905 ± 0.001 Å
• c: 39.488 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3874.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No