Information card for entry 2209995

Structure parameters

• Chemical name: (2S,3S)-2,3-Dihydroxysuccinic acid monohydrate
• Formula: C4 H8 O7
• Calculated formula: C4 H8 O7
• SMILES: O=C(O)[C@@H](O)[C@H](O)C(=O)O.O
• Title of publication: (2<i>S</i>,3<i>S</i>)-2,3-Dihydroxysuccinic acid monohydrate
• Authors of publication: Qing-Bao Song; Ming-Yu Teng; Yu Dong; Chun-An Ma; Jie Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3378 - o3379
• a: 7.6377 ± 0.0007 Å
• b: 7.8268 ± 0.0007 Å
• c: 11.0427 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 660.12 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes