Information card for entry 7230716

Structure parameters

• Formula: C21 H23 N3 O6 S
• Calculated formula: C21 H23 N3 O6 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: 8.1025 ± 0.0002 Å
• b: 25.7392 ± 0.0004 Å
• c: 10.5439 ± 0.0002 Å
• α: 90°
• β: 109.355 ± 0.002°
• γ: 90°
• Cell volume: 2074.67 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No