Information card for entry 2205711

Structure parameters

• Chemical name: (+)-(1S,2S,3S,4R,5R)-N-(1,3-Dihydroxyprop-2-yl)-2,3,4-trihydroxy- 5-(hydroxymethyl)-1-cyclohexanaminium picrate
• Formula: C16 H24 N4 O13
• Calculated formula: C16 H24 N4 O13
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](C1)CO)O)O)O)[NH2+]C(CO)CO.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: (+)-(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-<i>N</i>-(1,3-Dihydroxyprop-2-yl)-2,3,4-trihydroxy-5-(hydroxymethyl)-1-cyclohexanaminium picrate
• Authors of publication: Zhu, Jiarong; Chang, Hongjie; Feng, Xiao-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1498 - o1500
• a: 8.7362 ± 0.0011 Å
• b: 6.8235 ± 0.0008 Å
• c: 16.957 ± 0.002 Å
• α: 90°
• β: 95.769 ± 0.002°
• γ: 90°
• Cell volume: 1005.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes