Information card for entry 2223320

Structure parameters

• Chemical name: (1<i>R</i>,2<i>S</i>,3<i>R</i>,5<i>S</i>)-5-(1<i>H</i>-Benzimidazol-2- yl)cyclohexane-1,2,3,5-tetraol monohydrate
• Formula: C13 H18 N2 O5
• Calculated formula: C13 H18 N2 O5
• SMILES: O.c12nc([nH]c1cccc2)C1(C[C@@H](O)C(O)[C@H](O)C1)O
• Title of publication: (1<i>R</i>,2<i>S</i>,3<i>R</i>,5<i>S</i>)-5-(1<i>H</i>-Benzimidazol-2-yl)cyclohexane-1,2,3,5-tetraol monohydrate
• Authors of publication: Cai, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2547
• a: 8.9684 ± 0.0014 Å
• b: 9.4809 ± 0.0015 Å
• c: 15.278 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1299.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0352
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes