Information card for entry 7248326

Structure parameters

• Chemical name: 3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)-N-(5-methylisoxazol-3-yl)propanamide
• Formula: C15 H17 B F2 N2 O4 S Si
• Calculated formula: C15 H17 B F2 N2 O4 S Si
• SMILES: S(c1c(F)c2[Si](OB(O)c2cc1F)(C)C)CCC(=O)Nc1noc(c1)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: 8.6314 ± 0.0004 Å
• b: 10.5815 ± 0.0004 Å
• c: 20.2719 ± 0.001 Å
• α: 80.173 ± 0.004°
• β: 80.3 ± 0.004°
• γ: 82.873 ± 0.004°
• Cell volume: 1789.57 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No