Information card for entry 2225639

Structure parameters

• Chemical name: (1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>, 9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2- <i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione
• Formula: C12 H18 N2 O8
• Calculated formula: C12 H18 N2 O8
• SMILES: O=C1N2[C@@H]([C@@H](O)[C@H](O)[C@H](C2)O)C(=O)N2[C@H]1[C@@H](O)[C@H](O)[C@H](C2)O
• Title of publication: (1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2-<i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione
• Authors of publication: Jenkinson, S. F.; Best, D.; Wilson, F. X.; Fleet, G. W. J.; Watkin, D. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o853
• a: 7.8711 ± 0.0002 Å
• b: 8.1526 ± 0.0002 Å
• c: 19.5783 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.34 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0566
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes