Information card for entry 7245334

Structure parameters

• Chemical name: 6-(4,4-dimethyl-2-oxazolin-2-yl)-7-fluoro-1,1-dimethyl-3-hydroxybenzo[1,2,3]siloxaborole
• Formula: C13 H17 B F N O3 Si
• Calculated formula: C13 H17 B F N O3 Si
• SMILES: [Si]1(OB(O)c2c1c(F)c(C1OCC(N=1)(C)C)cc2)(C)C
• Title of publication: Oxazoline scaffold in synthesis of benzosiloxaboroles and related ring-expanded heterocycles: diverse reactivity, structural peculiarities and antimicrobial activity
• Authors of publication: Krajewska, Joanna; Nowicki, Krzysztof; Durka, Krzysztof; Marek-Urban, Paulina H.; Wińska, Patrycja; Stępniewski, Tomasz; Woźniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 23099 - 23117
• a: 9.7672 ± 0.0003 Å
• b: 12.4444 ± 0.0004 Å
• c: 12.5674 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1527.53 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No