Information card for entry 7244746

Structure parameters

• Chemical name: 5-Fluoro-3-thiomorpholin-4-yl-2,1-benzoxaborol-1(3H)-ol
• Formula: C11 H13 B F N O2 S
• Calculated formula: C11 H13 B F N O2 S
• SMILES: B1(c2ccc(cc2C(N2CCSCC2)O1)F)O
• 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: 9.032 ± 0.0003 Å
• b: 6.2712 ± 0.0003 Å
• c: 21.3774 ± 0.0009 Å
• α: 90°
• β: 99.42 ± 0.004°
• γ: 90°
• Cell volume: 1194.52 ± 0.09 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0572
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No