Information card for entry 7248328

Structure parameters

• Chemical name: 7-fluoro-N-(4-fluorophenyl)-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborole-6-sulfonamide
• Formula: C14 H13 B F3 N O4 S Si
• Calculated formula: C14 H13 B F3 N O4 S Si
• SMILES: S(=O)(=O)(Nc1ccc(F)cc1)c1c(F)c2[Si](OB(O)c2cc1F)(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: 6.526 ± 0.0005 Å
• b: 10.55 ± 0.0005 Å
• c: 13.1827 ± 0.0007 Å
• α: 101.774 ± 0.004°
• β: 90.259 ± 0.005°
• γ: 106.776 ± 0.006°
• Cell volume: 848.76 ± 0.09 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: 0.0641
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No