Information card for entry 7248330

Structure parameters

• Chemical name: 7-fluoro-1,1-dimethyl-6-(morpholinosulfonyl)benzo[c][1,2,5]oxasilaborol-3(1H)-ol
• Formula: C12 H16 B F2 N O5 S Si
• Calculated formula: C12 H16 B F2 N O5 S Si
• SMILES: Fc1c(S(=O)(=O)N2CCOCC2)c(F)c2[Si](OB(O)c2c1)(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: 10.3865 ± 0.0004 Å
• b: 16.0059 ± 0.0005 Å
• c: 10.0154 ± 0.0004 Å
• α: 90°
• β: 113.281 ± 0.004°
• γ: 90°
• Cell volume: 1529.44 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No