Information card for entry 1571103

Structure parameters

• Chemical name: 3-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3.3]heptan-1-one
• Formula: C14 H23 B O3
• Calculated formula: C14 H23 B O3
• SMILES: O=C1CC(C21CCC2)(C)B1OC(C(O1)(C)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: 9.489 ± 0.002 Å
• b: 14.273 ± 0.003 Å
• c: 11.565 ± 0.003 Å
• α: 90°
• β: 107.466 ± 0.015°
• γ: 90°
• Cell volume: 1494.1 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.1679
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No