Information card for entry 7248321

Structure parameters

• Chemical name: 3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
• Formula: C18 H15 B F3 N O4 S Si
• Calculated formula: C18 H15 B F3 N O4 S Si
• SMILES: [Si]1(OB(O)c2c1c(F)c(SC1C(=O)N(c3ccc(F)cc3)C(=O)C1)c(F)c2)(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: 11.9609 ± 0.0002 Å
• b: 6.7922 ± 0.0001 Å
• c: 25.2398 ± 0.0003 Å
• α: 90°
• β: 102.88 ± 0.001°
• γ: 90°
• Cell volume: 1998.91 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No