Information card for entry 2202574

Structure parameters

• Formula: C12 H22 N2 O6
• Calculated formula: C12 H22 N2 O6
• SMILES: O[C@H]1[C@H](O)[C@@H](O)CN2C[C@H]3N(C[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12
• Title of publication: (1<i>R</i>,2<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>R</i>,7<i>S</i>,9a<i>R</i>,10a<i>R</i>)-4a,8a-Diazaperhydroanthracene-1,2,3,5,6,7-hexaol
• Authors of publication: Furneaux, Richard H.; Gainsford, Graeme J.; Mason, Jennifer M.; Tyler, Peter C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1370 - o1371
• a: 6.702 ± 0.002 Å
• b: 13.099 ± 0.005 Å
• c: 14.893 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1307.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No