Information card for entry 4106723

Structure parameters

• Formula: C22 H28 B N O5
• Calculated formula: C22 H28 B N O5
• SMILES: [N]12([B](OC(=O)C1)(OC(=O)C2)[C@@H]1O[C@H]1c1ccccc1)[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C
• 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: 7.0616 ± 0.0006 Å
• b: 10.2832 ± 0.0008 Å
• c: 29.237 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No