Information card for entry 1571101

Structure parameters

• Chemical name: (2r,3r)-3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(thiophen-3-yl)cyclobutanone
• Formula: C14 H19 B O3 S
• Calculated formula: C14 H19 B O3 S
• 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: 6.1465 ± 0.0009 Å
• b: 8.6888 ± 0.0012 Å
• c: 14.071 ± 0.002 Å
• α: 102.121 ± 0.009°
• β: 90.881 ± 0.011°
• γ: 90.055 ± 0.01°
• Cell volume: 734.63 ± 0.18 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1543
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No