Information card for entry 2203179

Structure parameters

• Chemical name: 1-Cyclohexylmethoxymethyl-5-[2-hydroxy-1-(hydroxymethyl)ethylamino]cyclohexane- 1,2,3,4-tetraol
• Formula: C17 H33 N O7
• Calculated formula: C17 H33 N O7
• SMILES: OCC(N[C@H]1C[C@](O)(COCC2CCCCC2)[C@H]([C@@H]([C@H]1O)O)O)CO
• Title of publication: 1-Cyclohexylmethoxymethyl-5-[2-hydroxy-1-(hydroxymethyl)ethylamino]cyclohexane-1,2,3,4-tetraol
• Authors of publication: Zhang Hong; Kui-Wu Wang; Yuan Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o299 - o300
• a: 8.437 ± 0.002 Å
• b: 6.853 ± 0.001 Å
• c: 16.011 ± 0.003 Å
• α: 90°
• β: 94.88 ± 0.02°
• γ: 90°
• Cell volume: 922.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes