Information card for entry 1571104

Structure parameters

• Chemical name: (2r,3r)-2-(4-Bromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutanone
• Formula: C16 H20 B Br O3
• Calculated formula: C16 H20 B Br O3
• SMILES: Brc1ccc([C@H]2C(=O)C[C@@H]2B2OC(C(O2)(C)C)(C)C)cc1.Brc1ccc([C@@H]2C(=O)C[C@H]2B2OC(C(O2)(C)C)(C)C)cc1
• 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: 6.1342 ± 0.0011 Å
• b: 8.6448 ± 0.0014 Å
• c: 16.04 ± 0.003 Å
• α: 74.401 ± 0.01°
• β: 86.768 ± 0.016°
• γ: 89.349 ± 0.012°
• Cell volume: 817.9 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No