Information card for entry 2205562

Structure parameters

• Chemical name: (1R*,2S*,4S*,5S*)-Cyclohexane-1,2,4,5-tetraol
• Formula: C6 H12 O4
• Calculated formula: C6 H12 O4
• SMILES: [C@H]1([C@@H](C[C@@H]([C@H](C1)O)O)O)O
• Title of publication: (1<i>R</i>*,2<i>S</i>*,4<i>S</i>*,5<i>S</i>*)-Cyclohexane-1,2,4,5-tetrol
• Authors of publication: Goverdhan Mehta; Saikat Sen; Siddharth Dey
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o920 - o922
• a: 6.756 ± 0.002 Å
• b: 8.783 ± 0.003 Å
• c: 11.271 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 668.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes