Information card for entry 7245339

Structure parameters

• Chemical name: 10-(tert-butyl)-7-fluoro-3,3,8,8-tetramethyl-2,3-dihydro-4H,8H-1,9,11-trioxa-3a-aza-8-sila-10,11a,l4-diborabenzo[ij]cyclopenta[c]azulene
• Formula: C17 H28 B2 F N O3 Si
• Calculated formula: C17 H28 B2 F N O3 Si
• SMILES: [Si]1(OB(O[B]23OCC([NH]2Cc2c3c1c(F)cc2)(C)C)C(C)(C)C)(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: 11.5789 ± 0.0003 Å
• b: 9.7201 ± 0.0003 Å
• c: 17.4568 ± 0.0005 Å
• α: 90°
• β: 91.799 ± 0.003°
• γ: 90°
• Cell volume: 1963.76 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No