Information card for entry 7156277

Structure parameters

• Common name: compound 6a
• Chemical name: [nBu4N][(N?-(hydroxy-kappaO)-N-{2-(hydroxy-kappaO)phenyl}-2-methyl?propan?imid-amidato-kappaN)(phenyl)borate]
• Formula: C32 H52 B N3 O2
• Calculated formula: C32 H52 B N3 O2
• Title of publication: Valdecoxib vs. borazavaldecoxib: isoxazole BN/CC isosterism as a case study in designing and stabilizing boron heterocycles.
• Authors of publication: Boghi, Michele; Hall, Dennis G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 4849 - 4856
• a: 17.9063 ± 0.0005 Å
• b: 21.5998 ± 0.0006 Å
• c: 33.6902 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13030.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1221
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No