Information card for entry 7230714

Structure parameters

• Formula: C22 H26 N4 O4 S
• Calculated formula: C22 H26 N4 O4 S
• 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: 9.1583 ± 0.0006 Å
• b: 10.1568 ± 0.0008 Å
• c: 12.0609 ± 0.0009 Å
• α: 101.718 ± 0.006°
• β: 100.729 ± 0.006°
• γ: 100.02 ± 0.006°
• Cell volume: 1052.83 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No