Information card for entry 2209292

Structure parameters

• Chemical name: N-[(Benzylcarbamoyl)(phenyl)methyl]-N-[3-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)phenyl]benzamide
• Formula: C34 H35 B N2 O4
• Calculated formula: C34 H35 B N2 O4
• SMILES: B1(c2cccc(c2)N(C(=O)c2ccccc2)C(C(=O)NCc2ccccc2)c2ccccc2)OC(C(C)(C)O1)(C)C
• Title of publication: <i>N</i>-[(Benzylcarbamoyl)(phenyl)methyl]-<i>N</i>-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
• Authors of publication: Andreas Decken; Johanna M. Blacquiere; Christopher M. Vogels; Stephen A. Westcott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2207 - o2208
• a: 11.439 ± 0.002 Å
• b: 11.648 ± 0.002 Å
• c: 12.055 ± 0.002 Å
• α: 74.377 ± 0.004°
• β: 82.844 ± 0.003°
• γ: 75.982 ± 0.003°
• Cell volume: 1497.8 ± 0.4 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes