Information card for entry 1548295

Structure parameters

• Formula: C48 H50 O6 S
• Calculated formula: C48 H50 O6 S
• SMILES: S([C@H]1O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)COCc1cc2c(cc1)cccc2)c1ccc(cc1)C.O=C(C)C
• Title of publication: Total synthesis of tetraacylated phosphatidylinositol hexamannoside and evaluation of its immunomodulatory activity
• Authors of publication: Pratap S. Patil; Ting-Jen Rachel Cheng; Medel Manuel L. Zulueta; Shih-Ting Yang; Larry S. Lico; Shang-Cheng Hung
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7239
• a: 13.673 ± 0.0011 Å
• b: 7.849 ± 0.0008 Å
• c: 18.491 ± 0.0018 Å
• α: 90°
• β: 95.18 ± 0.008°
• γ: 90°
• Cell volume: 1976.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No