Information card for entry 2018831

Structure parameters

• Common name: afobazole
• Chemical name: 5-Ethoxy-2-[2-(morpholin-4-ium-4-yl)ethylsulfanyl]-1<i>H</i>-benzimidazol-3-ium dichloride
• Formula: C15 H23 Cl2 N3 O2 S
• Calculated formula: C15 H23 Cl2 N3 O2 S
• SMILES: [nH]1c([nH+]c2cc(ccc12)OCC)SCC[NH+]1CCOCC1.[Cl-].[Cl-]
• Title of publication: Two polymorphs of afobazole from powder diffraction data
• Authors of publication: Chernyshev, Vladimir V.; Petkune, Sanita; Actins, Andris; Auzins, Raimonds; Davlyatshin, Dmitry I.; Nosyrev, Pavel V.; Velikodny, Yurii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 299 - 302
• a: 9.791 ± 0.0011 Å
• b: 18.2689 ± 0.0019 Å
• c: 10.5687 ± 0.0012 Å
• α: 90°
• β: 103.225 ± 0.017°
• γ: 90°
• Cell volume: 1840.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 2.552
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No