Information card for entry 2235937

Structure parameters

• Chemical name: Methyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-nitrobenzoate
• Formula: C13 H16 B N O6
• Calculated formula: C13 H16 B N O6
• SMILES: O1CC(C)(C)COB1c1c(C(=O)OC)ccc(c1)N(=O)=O
• Title of publication: Methyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-nitrobenzoate
• Authors of publication: Jenkinson, S. F.; Thompson, A. L.; Simone, M. I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2429 - o2430
• a: 12.1774 ± 0.0003 Å
• b: 9.7928 ± 0.0003 Å
• c: 13.4921 ± 0.0004 Å
• α: 90°
• β: 115.476 ± 0.0012°
• γ: 90°
• Cell volume: 1452.49 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes