Information card for entry 2204334

Structure parameters

• Chemical name: (+)-(1S,2S,3S,4R,5R)-1-Ammonio-5-hydroxymethylcyclohexane-2,3,4-triol chloride
• Formula: C7 H16 Cl N O4
• Calculated formula: C7 H16 Cl N O4
• Title of publication: (+)-(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-1-Ammonio-5-hydroxymethylcyclohexane-2,3,4-triol chloride
• Authors of publication: Hongjie Chang; Jiarong Zhu; Xiaolong Feng; Huaidong Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1712 - o1714
• a: 6.6151 ± 0.0008 Å
• b: 10.3964 ± 0.0012 Å
• c: 13.9546 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 959.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes