Information card for entry 2012550

Structure parameters

• Chemical name: 5-Butyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3- (2,4,6-trimethylphenyl)-isoxazole
• Formula: C22 H32 B N O3
• Calculated formula: C22 H32 B N O3
• SMILES: CCCCc1onc(c1B1OC(C(O1)(C)C)(C)C)c1c(C)cc(cc1C)C
• Title of publication: 5-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)isoxazole
• Authors of publication: Harrity, Joseph P. A.; Adams, Harry; Davies, Mark W.; Wybrow, Robert A.J.; Johnson, Christopher N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o168 - o169
• a: 33.132 ± 0.006 Å
• b: 9.9664 ± 0.0018 Å
• c: 27.505 ± 0.005 Å
• α: 90°
• β: 105.331 ± 0.004°
• γ: 90°
• Cell volume: 8759 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1812
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes