Information card for entry 7230710

Structure parameters

• Formula: C42 H45.92 Br0.08 N6 O12 S2
• Calculated formula: C42 H45.9162 Br0.0838 N6 O12 S2
• Title of publication: The effect of the intramolecular C‒H⋯O interactions on the conformational preferences of bis-arylsulfones ‒ 5-HT6 receptor antagonists and beyond
• Authors of publication: Kalinowska-Tłuścik, Justyna; Staroń, Jakub; Krawczuk, Anna; Mordalski, Stefan; Warszycki, Dawid; Satała, Grzegorz; Hogendorf, Adam S.; Bojarski, Andrzej J.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 33
• Pages of publication: 18672
• a: 17.3674 ± 0.0003 Å
• b: 11.1504 ± 0.0001 Å
• c: 23.6192 ± 0.0003 Å
• α: 90°
• β: 109.303 ± 0.002°
• γ: 90°
• Cell volume: 4316.81 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No