Information card for entry 7251675

Structure parameters

• Formula: C22 H27 N3 O3 S2
• Calculated formula: C22 H27 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: 9.6883 ± 0.0008 Å
• b: 9.9058 ± 0.0007 Å
• c: 12.6922 ± 0.001 Å
• α: 84.153 ± 0.003°
• β: 82.661 ± 0.003°
• γ: 68.325 ± 0.003°
• Cell volume: 1120.7 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No