Information card for entry 2004819

Structure parameters

• Formula: C12 H23 Na O13
• Calculated formula: C12 H23 Na O13
• SMILES: [Na+].O1[C@H]([C@@H]([C@@H](O)[C@H]([C@H]1CO)O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O.O
• Title of publication: Effects of Cation Interactions on Sugar Anion Conformation in Complexes of Lactobionate and Gluconate with Calcium, Sodium or Potassium
• Authors of publication: Wieczorek, M. W.; Błaszczyk, J.; Król, B. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1193 - 1198
• a: 9.2358 ± 0.0009 Å
• b: 10.4021 ± 0.0006 Å
• c: 16.7994 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.95 ± 0.19 ų
• Cell temperature: 293 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 significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0574
• Goodness-of-fit parameter for significantly intense reflections: 1.358
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No