Information card for entry 2218304

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-(dihydroxyboryl)pyrrole-1-carboxylate
• Formula: C9 H14 B N O4
• Calculated formula: C9 H14 B N O4
• SMILES: OB(O)c1n(ccc1)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-(dihydroxyboryl)pyrrole-1-carboxylate
• Authors of publication: Klis, Tomasz; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1054
• a: 12.9179 ± 0.0012 Å
• b: 9.5885 ± 0.0007 Å
• c: 17.5811 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2177.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes