Information card for entry 2021298

Structure parameters

• Chemical name: 4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-[4-(5-fluoro-3-methylbenzo[<i>b</i>]thiophene-2-sulfonamido)butyl]piperidin-1-ium chloride
• Formula: C25 H28 Cl F2 N3 O3 S2
• Calculated formula: C25 H28 Cl F2 N3 O3 S2
• Title of publication: Multifunctional arylsulfonamide derivatives with 5-HT~6~/5-HT~7~ receptor antagonistic activity: a structural study
• Authors of publication: Kalinowska-Tłuścik, Justyna; Piaskowska, Agata; Kołaczkowski, Marcin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 5.996 ± 0.0001 Å
• b: 41.1095 ± 0.0005 Å
• c: 10.4904 ± 0.0002 Å
• α: 90°
• β: 103.972 ± 0.002°
• γ: 90°
• Cell volume: 2509.3 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes