Information card for entry 2203036

Structure parameters

• Chemical name: N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-p-toluenesulfonamide
• Formula: C19 H24 B N O4 S
• Calculated formula: C19 H24 B N O4 S
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: A sulfanilamide derivative containing a boronate ester group
• Authors of publication: Steve A. Westcott; Xiao-Feng He; Christopher M. Vogels; Andreas Decken
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o115 - o116
• a: 6.699 ± 0.001 Å
• b: 9.4253 ± 0.0015 Å
• c: 16.492 ± 0.003 Å
• α: 106.227 ± 0.002°
• β: 91.189 ± 0.002°
• γ: 105.43 ± 0.002°
• Cell volume: 958.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes