Information card for entry 7248325

Structure parameters

• Chemical name: S-(5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl) O,O-diethyl phosphorothioate
• Formula: C12 H18 B F2 O5 P S Si
• Calculated formula: C12 H18 B F2 O5 P S Si
• SMILES: C(C)OP(=O)(OCC)Sc1c(c2c(cc1F)B(O)O[Si]2(C)C)F
• 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: 13.0595 ± 0.0014 Å
• b: 7.3061 ± 0.0007 Å
• c: 18.839 ± 0.003 Å
• α: 90°
• β: 91.507 ± 0.016°
• γ: 90°
• Cell volume: 1796.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No