Information card for entry 4022778

Structure parameters

• Formula: C25 H29 N O12 S
• Calculated formula: C25 H29 N O12 S
• SMILES: C(=O)([C@]1(Sc2ccccc2)C[C@H]2[C@H]([C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)O1)N(C(=O)O2)C(=O)C)OC
• Title of publication: O-Sialylation with N-Acetyl-5-N,4-O-Carbonyl-Protected Thiosialoside Donors in Dichloromethane: Facile and Selective Cleavage of the Oxazolidinone Ring
• Authors of publication: David Crich; Wenju Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2387 - 2391
• a: 8.2 ± 0.0005 Å
• b: 9.7577 ± 0.0006 Å
• c: 34.842 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No