Information card for entry 2018495

Structure parameters

• Chemical name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Formula: C13 H17 B O3
• Calculated formula: C13 H17 B O3
• SMILES: O=Cc1ccc(B2OC(C(O2)(C)C)(C)C)cc1
• Title of publication: 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone and 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Authors of publication: Urdaneta, Neudo; Nuñez, Jesús; González, Teresa; Briceño, Alexander
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o213 - o215
• a: 6.664 ± 0.005 Å
• b: 9.537 ± 0.008 Å
• c: 10.771 ± 0.009 Å
• α: 102.252 ± 0.019°
• β: 93.24 ± 0.03°
• γ: 94.07 ± 0.03°
• Cell volume: 665.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes