Information card for entry 4110296

Structure parameters

• Formula: C25 H36 F2 N O14.5
• Calculated formula: C25 H35 F2 N O14.5
• SMILES: FC1(F)[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(=O)O[C@@H]2[C@H]1[C@@H](O)[C@@H](O[C@@H]2CO)Oc1ccc(OC)cc1.O.O
• Title of publication: Stereocontrolled and Convergent Entry to CF2-Sialosides: Synthesis of CF2-Linked Ganglioside GM4
• Authors of publication: Go Hirai; Toru Watanabe; Kazunori Yamaguchi; Taeko Miyagi; Mikiko Sodeoka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15420 - 15421
• a: 6.0975 ± 0.0002 Å
• b: 8.3422 ± 0.0002 Å
• c: 28.8836 ± 0.001 Å
• α: 90°
• β: 95.5451 ± 0.0012°
• γ: 90°
• Cell volume: 1462.33 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No