Information card for entry 7248322

Structure parameters

• Chemical name: 3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)propanenitrile
• Formula: C11 H12 B F2 N O2 S Si
• Calculated formula: C11 H12 B F2 N O2 S Si
• 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: 8.7169 ± 0.0003 Å
• b: 7.4368 ± 0.0003 Å
• c: 10.3692 ± 0.0003 Å
• α: 90°
• β: 103.038 ± 0.003°
• γ: 90°
• Cell volume: 654.86 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 6
• Hermann-Mauguin space group symbol: P 1 m 1
• Hall space group symbol: P -2y
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No