Information card for entry 1504108

Structure parameters

• Formula: C30 H48 N2 O13
• Calculated formula: C30 H48 N2 O13
• SMILES: O1C(O[C@H]2[C@@H]1[C@H](O[C@@H]2N1O[C@@H](C[C@H]1[C@@H](NC(=O)C)[C@H]1OC(O[C@@H]1[C@@H]1OC(OC1)(C)C)(C)C)C(=O)OC)[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: Efficient synthesis of 4-amido-N(5)-acetyl-4-deoxyneuraminic acid and its application to the C-4 modification of sialic acids.
• Authors of publication: Gao, Zheng-Xi; Wang, Meng; Wang, Shaozhong; Yao, Zhu-Jun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3678 - 3681
• a: 9.3504 ± 0.0012 Å
• b: 18.666 ± 0.002 Å
• c: 20.153 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3517.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1417
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No