Information card for entry 7248324

Structure parameters

• Formula: C8 H8 B Cl F2 O4 S Si
• Calculated formula: C8 H8 B Cl F2 O4 S Si
• SMILES: c12c(cc(c(c1F)S(=O)(=O)Cl)F)B(O)O[Si]2(C)C
• Title of publication: Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents
• Authors of publication: Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 12.2732 ± 0.0003 Å
• b: 10.004 ± 0.0001 Å
• c: 11.996 ± 0.0003 Å
• α: 90°
• β: 119.008 ± 0.003°
• γ: 90°
• Cell volume: 1288.11 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No