Information card for entry 7251674

Structure parameters

• Formula: C22 H26 F N3 O3 S2
• Calculated formula: C22 H26 F N3 O3 S2
• Title of publication: Bisarylthiourea comprising cycloalkyl-thiophene-3-carboxylate derivatives as potential Human Toll-Like Receptor (TLR)2 Agonists: Design, Synthesis, and Structure-Activity Relationship Enabling the Switch from TLR2/1 to TLR2/6 Activation
• Authors of publication: Chandrakanth, Munugala; Okubo, Yoshikazu Honda; Arya, C. G.; Salunke, Deepak B.; Petrovsky, Nikolai; Banothu, Janardhan
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2026
• a: 9.9028 ± 0.0008 Å
• b: 10.2282 ± 0.0008 Å
• c: 12.4585 ± 0.001 Å
• α: 84.732 ± 0.003°
• β: 85.951 ± 0.003°
• γ: 65.261 ± 0.003°
• Cell volume: 1140.52 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No