Information card for entry 2019131

Structure parameters

• Chemical name: Methyl 4-<i>O</i>-β-<i>D</i>-xylopyranosyl β-<i>D</i>-mannopyranoside
• Formula: C12 H22 O10
• Calculated formula: C12 H22 O10
• SMILES: OC[C@H]1O[C@@H](OC)[C@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O
• Title of publication: Methyl 4-<i>O</i>-β-<small>D</small>-xylopyranosyl β-<small>D</small>-mannopyranoside, a core disaccharide of an antifreeze glycolipid
• Authors of publication: Zhang, Wenhui; Oliver, Allen G.; Vu, Henry M.; Duman, John G.; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1047 - 1050
• a: 8.9763 ± 0.0009 Å
• b: 7.4575 ± 0.0007 Å
• c: 11.0026 ± 0.0011 Å
• α: 90°
• β: 97.406 ± 0.002°
• γ: 90°
• Cell volume: 730.38 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes