Information card for entry 2005814

Structure parameters

• Common name: quitenidinium ethyl ester ethyl sulfate
• Formula: C23 H32 N2 O8 S
• Calculated formula: C23 H32 N2 O8 S
• SMILES: [NH+]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](c1ccnc2ccc(cc12)OC)O)C(=O)OCC.S(=O)(=O)(OCC)[O-]
• Title of publication: Quitenidinium Ethyl Ester Ethyl Sulfate
• Authors of publication: Lewinski, K.; Nitek, W.; Oleksyn, B. J.; Kostrzewa, A.; Lipinska, T.; Suszko-Purzycka, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3121 - 3124
• a: 21.562 ± 0.003 Å
• b: 14.055 ± 0.002 Å
• c: 8.072 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2446.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.0984
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No