Information card for entry 7251763

Structure parameters

• Formula: C20 H20 Cl3 N3 O S
• Calculated formula: C20 H20 Cl3 N3 O S
• Title of publication: Exploration of a Benzothiophene Scaffold for Use as Adjuvants with β-Lactam Antibiotics against Methicillin-Resistant Staphylococcus aureus
• Authors of publication: Stefaniak, Monica A.; Gondil, Vijay S.; Gillis, Emily P.; Nemeth, Ansley M.; Oliver, Allen Grayson; Melander, Roberta; Dunman, Paul M.; Melander, Christian
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2026
• a: 20.407 ± 0.0007 Å
• b: 11.1705 ± 0.0004 Å
• c: 9.3384 ± 0.0003 Å
• α: 90°
• β: 98.45 ± 0.001°
• γ: 90°
• Cell volume: 2105.64 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No