Information card for entry 2234550

Structure parameters

• Chemical name: 1,3-Diammonio-1,2,3-trideoxy-<i>cis</i>-inositol sulfate
• Formula: C6 H16 N2 O7 S
• Calculated formula: C6 H16 N2 O7 S
• SMILES: [C@@H]1(C[C@H]([C@H](C([C@H]1O)O)O)[NH3+])[NH3+].S(=O)(=O)([O-])[O-]
• Title of publication: 1,3-Diammonio-1,2,3-trideoxy-<i>cis</i>-inositol sulfate
• Authors of publication: Neis, Christian; Merten, Günter J.; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1425 - o1426
• a: 9.2151 ± 0.0018 Å
• b: 6.6673 ± 0.0013 Å
• c: 17.267 ± 0.004 Å
• α: 90°
• β: 101.46 ± 0.03°
• γ: 90°
• Cell volume: 1039.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes