Information card for entry 2237656

Structure parameters

• Chemical name: Bis{(<i>R</i>)-1-(3-aminosulfonyl-4-methoxyphenyl)-<i>N</i>-[2-(2-ethoxyphenoxy)ethyl]propan-2-aminium} adipate tetrahydrate
• Formula: C46 H74 N4 O18 S2
• Calculated formula: C46 H74 N4 O18 S2
• SMILES: [O-]C(=O)CCCCC(=O)[O-].S(=O)(=O)(N)c1c(OC)ccc(c1)C[C@H]([NH2+]CCOc1ccccc1OCC)C.S(=O)(=O)(N)c1c(OC)ccc(c1)C[C@H]([NH2+]CCOc1ccccc1OCC)C.O.O.O.O
• Title of publication: Bis{(<i>R</i>)-1-(3-aminosulfonyl-4-methoxyphenyl)-<i>N</i>-[2-(2-ethoxyphenoxy)ethyl]propan-2-aminium} adipate tetrahydrate
• Authors of publication: Ham, Zoran; Meden, Anton; Kasunič, Marta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o516 - o517
• a: 10.4595 ± 0.0002 Å
• b: 11.902 ± 0.0003 Å
• c: 12.6423 ± 0.0003 Å
• α: 69.439 ± 0.001°
• β: 70.466 ± 0.001°
• γ: 67.058 ± 0.001°
• Cell volume: 1320.95 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes