Information card for entry 2233373

Structure parameters

• Chemical name: 1,3-Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
• Formula: C16 H21 B O6
• Calculated formula: C16 H21 B O6
• SMILES: O1C(C)(C(OB1c1cc(C(=O)OC)cc(C(=O)OC)c1)(C)C)C
• Title of publication: 1,3-Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
• Authors of publication: Yi, Long-tao; Liu, Zhi-qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o275
• a: 7.2163 ± 0.0002 Å
• b: 20.9627 ± 0.0004 Å
• c: 22.4624 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397.96 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes