Information card for entry 1571100

Structure parameters

• Chemical name: 7,7-Difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3.5]nonan-1-one
• Formula: C15 H23 B F2 O3
• Calculated formula: C15 H23 B F2 O3
• SMILES: B1(C2CC(=O)C32CCC(CC3)(F)F)OC(C)(C)C(C)(C)O1
• Title of publication: Borylated cyclobutanes <i>via</i> thermal [2 + 2]-cycloaddition.
• Authors of publication: Prysiazhniuk, Kateryna; Polishchuk, Oleksandr; Shulha, Stanislav; Gudzikevych, Kyrylo; Datsenko, Oleksandr P.; Kubyshkin, Vladimir; Mykhailiuk, Pavel K.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 3249 - 3254
• a: 13.3713 ± 0.0005 Å
• b: 6.2669 ± 0.0003 Å
• c: 18.6934 ± 0.0006 Å
• α: 90°
• β: 91.481 ± 0.002°
• γ: 90°
• Cell volume: 1565.92 ± 0.11 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No