Information card for entry 7244747

Structure parameters

• Chemical name: 5-Fluoro-3-morpholin-4-yl-2,1-benzoxaborol-1(3H)-ol
• Formula: C11 H13 B F N O3
• Calculated formula: C11 H13 B F N O3
• SMILES: O1C(N2CCOCC2)c2c(ccc(F)c2)B1O
• Title of publication: Effect of substituents in novel bioactive tavaborole derivatives on intermolecular interactions hierarchy
• Authors of publication: Dąbrowska, Anna Maria; Adamczyk-Woźniak, Agnieszka; Madura, Izabela Dorota
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.1181 ± 0.0003 Å
• b: 9.4155 ± 0.0004 Å
• c: 10.1914 ± 0.0004 Å
• α: 99.383 ± 0.003°
• β: 100.605 ± 0.004°
• γ: 91.22 ± 0.004°
• Cell volume: 568.53 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No