Information card for entry 2204474

Structure parameters

• Chemical name: 6-Deoxy-1,2:3,4-di-O-isopropylidene-α-D-galacto-heptodialdo-1,5- pyranose diphenyl dithioacetal
• Formula: C25 H30 O5 S2
• Calculated formula: C25 H30 O5 S2
• SMILES: [C@@H]12[C@@H]([C@@H]3[C@H]([C@@H](CC(Sc4ccccc4)Sc4ccccc4)O1)OC(C)(C)O3)OC(C)(C)O2
• Title of publication: 6-Deoxy-1,2:3,4-di-<i>O</i>-isopropylidene-α-<small>D</small>-<i>galacto</i>-heptodialdo-1,5-pyranose diphenyl dithioacetal
• Authors of publication: Weaver, Travis D.; Norris, Peter; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2113 - o2114
• a: 9.088 ± 0.0004 Å
• b: 10.2194 ± 0.0005 Å
• c: 26.51 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2462.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes