Information card for entry 2018494

Structure parameters

• Chemical name: 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
• Formula: C10 H13 B O3 S
• Calculated formula: C10 H13 B O3 S
• SMILES: s1c(B2O[C@@H]([C@H](O2)C)C)ccc1C(=O)C.s1c(B2O[C@H]([C@@H](O2)C)C)ccc1C(=O)C
• 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: 6.038 ± 0.003 Å
• b: 10.286 ± 0.004 Å
• c: 20.096 ± 0.008 Å
• α: 90°
• β: 103.39 ± 0.016°
• γ: 90°
• Cell volume: 1214.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.109
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes