Information card for entry 2017576

Structure parameters

• Chemical name: carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol][triaquadisodium(I)][μ-(1<i>S</i>)-<i>N</i>-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol]] tetrahydrate]
• Formula: C12 H24 N4 Na O11.5
• Calculated formula: C12 H23 N4 Na O11.5
• SMILES: [Na+].O.O.O.O.O.O.[C@H]1(N([C@@H]([C@H]([C@H]1O)O)CO)C(=O)[O-])c1c2nc[nH]c(=O)c2[nH]c1
• Title of publication: A synchrotron radiation study of the one-dimensional complex of sodium with (1<i>S</i>)-<i>N</i>-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-<small>D</small>-ribitol, a member of the 'immucillin' family
• Authors of publication: Gainsford, Graeme J.; Furneaux, Richard H.; Tyler, Peter C.; Sauve, Anthony; Shramm, Vern L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: m65 - m68
• a: 7.662 ± 0.0015 Å
• b: 10.488 ± 0.002 Å
• c: 11.606 ± 0.002 Å
• α: 98.24 ± 0.03°
• β: 91.07 ± 0.03°
• γ: 98.49 ± 0.03°
• Cell volume: 912.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.98 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes