Information card for entry 7156280

Structure parameters

• Common name: compound 2
• Chemical name: 4-(2-methyl-4-phenyl-1,3,5,2-oxadiazaborol-3(2H)-yl)benzenesulfonamide
• Formula: C17 H21 B N3 O3 S
• Calculated formula: C17 H21 B N3 O3 S
• 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: 12.7713 ± 0.0002 Å
• b: 7.9352 ± 0.00014 Å
• c: 17.9462 ± 0.0003 Å
• α: 90°
• β: 94.7903 ± 0.0007°
• γ: 90°
• Cell volume: 1812.37 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No