Information card for entry 2215294

Structure parameters

• Common name: (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypipecolic acid dihydrate
• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypiperidine-2-\ carboxylic acid dihydrate
• Formula: C6 H15 N O7
• Calculated formula: C6 H15 N O7
• SMILES: [C@H]1([C@H]([C@@H]([C@H](CN1)O)O)O)C(=O)O.O.O
• Title of publication: (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypipecolic acid dihydrate [(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-trihydroxypiperidine-2-carboxylic acid dihydrate]
• Authors of publication: Kathrine V. Booth; Sarah F. Jenkinson; Watkin, David J.; Hazel Sharp; Paul Wyn Jones; Robert J. Nash; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3783 - o3784
• a: 6.4536 ± 0.0002 Å
• b: 6.7954 ± 0.0002 Å
• c: 20.7965 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.03 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9684
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes