Information card for entry 2010837

Structure parameters

• Chemical name: (2R,3R,4R,5S)-2-(2-Hydroxyethyl)-3,4,5-trihydroxypiperidine hydrochloride
• Formula: C7 H16 Cl N O4
• Calculated formula: C7 H16 Cl N O4
• SMILES: [Cl-].OCC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O
• Title of publication: (2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxy-2-(2-hydroxyethyl)piperidinium chloride
• Authors of publication: Koman, Marian; Szolcsányi, Peter; Gracza, Tibor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e138 - e138
• a: 6.891 ± 0.001 Å
• b: 7.345 ± 0.001 Å
• c: 9.497 ± 0.002 Å
• α: 90°
• β: 92.46 ± 0.03°
• γ: 90°
• Cell volume: 480.24 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.276
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections: 0.906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No