Information card for entry 1548294

Structure parameters

• Formula: C27 H26 O5 S
• Calculated formula: C27 H26 O5 S
• SMILES: S([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@H]2O[C@H](O[C@H]12)c1ccccc1)c1ccc(cc1)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: 4.6598 ± 0.0001 Å
• b: 11.2839 ± 0.0003 Å
• c: 12.0321 ± 0.0003 Å
• α: 115.307 ± 0.002°
• β: 97.601 ± 0.002°
• γ: 94.255 ± 0.002°
• Cell volume: 560.85 ± 0.03 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No