Information card for entry 1571102

Structure parameters

• Chemical name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxaspiro[3.5]nonan-1-one
• Formula: C14 H23 B O4
• Calculated formula: C14 H23 B O4
• SMILES: O=C1C[C@@H](C21CCOCC2)B1OC(C)(C(O1)(C)C)C
• 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: 10.847 ± 0.004 Å
• b: 6.213 ± 0.002 Å
• c: 11.06 ± 0.003 Å
• α: 90°
• β: 105.661 ± 0.008°
• γ: 90°
• Cell volume: 717.7 ± 0.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2727
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No