Information card for entry 7245341

Structure parameters

• Chemical name: 4-[2-Methyl-2-ammoniumpropoxycarbonyl]-7-fluoro-1,1-dimethyl-3-hydroxybenzo[1,2,3]siloxaborole chloride
• Formula: C13 H22 B Cl F N O3 Si
• Calculated formula: C13 H22 B Cl F N O3 Si
• 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: 11.7424 ± 0.0003 Å
• b: 11.9111 ± 0.0002 Å
• c: 12.6569 ± 0.0003 Å
• α: 90°
• β: 110.168 ± 0.002°
• γ: 90°
• Cell volume: 1661.71 ± 0.07 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: 0.0401
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0995
• 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