Information card for entry 2201498

Structure parameters

• Chemical name: N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,4,6- trimethylbenzyl)-p-toluenesulfonamide
• Formula: C29 H36 B N O4 S
• Calculated formula: C29 H36 B N O4 S
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1)N(Cc1c(cc(cc1C)C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: A novel sulfonamide containing a boronate ester group
• Authors of publication: Decken, Andreas; Singh, Ameet; Vogels, Christopher M.; Westcott, Stephen A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1213 - o1214
• a: 12.7798 ± 0.0009 Å
• b: 14.4877 ± 0.001 Å
• c: 16.5149 ± 0.0012 Å
• α: 66.858 ± 0.002°
• β: 86.916 ± 0.002°
• γ: 85.396 ± 0.002°
• Cell volume: 2801.8 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes