Information card for entry 2202285

Structure parameters

• Common name: Sodium-Monensin
• Chemical name: Sodium monensin dihydrate
• Formula: C36 H65 Na O13
• Calculated formula: C36 H65 Na O13
• SMILES: [Na+].[O-]C(=O)[C@@H](C)[C@H](OC)[C@H](C)[C@H]1O[C@]2(O[C@](CC2)(C)[C@@H]2O[C@](CC2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](O)([C@@H](C[C@@H]2C)C)CO)C[C@H](O)[C@H]1C.O.O
• Title of publication: Sodium monensin dihydrate
• Authors of publication: Almeida Paz, Filipe A.; Gates, Paul J.; Fowler, Stan; Gallimore, Andrew; Harvey, Barbara; Lopes, Norberto P.; Stark, Christian B. W.; Staunton, James; Klinowski, Jacek; Spencer, Jonathan B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m1050 - m1052
• a: 12.4768 ± 0.0004 Å
• b: 14.1024 ± 0.0004 Å
• c: 22.1653 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3900 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes