Information card for entry 7248331

Structure parameters

• Chemical name: 5,7-difluoro-1,1-dimethyl-6-((2-(phenylsulfonyl)ethyl)thio)benzo[c][1,2,5]oxasilaborol-3(1H)-ol
• Formula: C16 H17 B F2 O4 S2 Si
• Calculated formula: C16 H17 B F2 O4 S2 Si
• SMILES: Fc1cc2c([Si](OB2O)(C)C)c(F)c1SCCS(=O)(=O)c1ccccc1
• 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: 9.4513 ± 0.0004 Å
• b: 9.8968 ± 0.0004 Å
• c: 12.2922 ± 0.0006 Å
• α: 91.269 ± 0.004°
• β: 112.587 ± 0.004°
• γ: 118.044 ± 0.004°
• Cell volume: 907.49 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No