Information card for entry 7247939

Structure parameters

• Chemical name: Mebendazolium mesylate anhydride salt
• Formula: C17 H17 N3 O6 S
• Calculated formula: C17 H17 N3 O6 S
• SMILES: S(=O)(=O)([O-])C.O(C)C(=O)Nc1[nH]c2c([nH+]1)ccc(c2)C(=O)c1ccccc1
• Title of publication: Mebendazolium mesylate anhydride salt: rational design based on supramolecular assembly, synthesis, and solid-state characterization
• Authors of publication: Gutiérrez, Eduardo L.; Godoy, Agustín A.; Brusau, Elena V.; Vega, Daniel; Narda, Griselda E.; Suárez, Sebastián; Di Salvo, Florencia
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 181 - 192
• a: 7.2177 ± 0.0003 Å
• b: 9.2009 ± 0.0004 Å
• c: 27.0007 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1793.1 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0773
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No