Information card for entry 2004342

Structure parameters

• Chemical name: 2-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)amino-4,5-dicarbomethoxy-6- methylthiopyridine
• Formula: C21 H26 N2 O11 S
• Calculated formula: C21 H26 N2 O11 S
• SMILES: n1c(N[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)cc(C(=O)OC)c(C(=O)OC)c1SC
• Title of publication: 6-Methoxy-4,5-di(methoxycarbonyl)-2-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)aminopyridine and 4,5-Di(methoxycarbonyl)-6-methylthio-2-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)aminopyridine
• Authors of publication: Low, J. N.; Ferguson, G.; Cobo, J.; Melguizo, M.; Nogueras, M.; Sánchez, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 145 - 148
• a: 7.8583 ± 0.0009 Å
• b: 15.842 ± 0.002 Å
• c: 10.368 ± 0.002 Å
• α: 90°
• β: 94.047 ± 0.014°
• γ: 90°
• Cell volume: 1287.5 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0786
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.1032
• Goodness-of-fit parameter for all reflections: 0.993
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No