Information card for entry 2011680

Structure parameters

• Common name: Sodium glucoheptonate dihydrate
• Chemical name: Sodium D-glycero-D-gulo-heptonate dihydrate
• Formula: C7 H17 Na O10
• Calculated formula: C7 H17 Na O10
• SMILES: [Na+].C(=O)([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O.O
• Title of publication: Sodium α-glucoheptonate dihydrate
• Authors of publication: Park, Young Ja; Lee, Bo Hyung
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 12 - 13
• a: 6.181 ± 0.001 Å
• b: 9.2 ± 0.001 Å
• c: 10.691 ± 0.001 Å
• α: 90°
• β: 102.94 ± 0.01°
• γ: 90°
• Cell volume: 592.51 ± 0.13 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes