Information card for entry 4106725

Structure parameters

• Formula: C16 H24 B N O5
• Calculated formula: C16 H24 B N O5
• SMILES: [B]12([N](CC(=O)O1)(CC(=O)O2)[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C)[C@@H]1OC1
• Title of publication: Pinene-Derived Iminodiacetic Acid (PIDA): A Powerful Ligand for Stereoselective Synthesis and Iterative Cross-Coupling of C(sp3) Boronate Building Blocks
• Authors of publication: Junqi Li; Martin D. Burke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13774 - 13777
• a: 7.2683 ± 0.0004 Å
• b: 10.2312 ± 0.0006 Å
• c: 10.5809 ± 0.0006 Å
• α: 90°
• β: 93.78 ± 0.003°
• γ: 90°
• Cell volume: 785.12 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No