Information card for entry 4106726

Structure parameters

• Formula: C38 H44 B Cl2 N O6
• Calculated formula: C38 H44 B Cl2 N O6
• 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](c1ccccc1)C1O[C@H]([C@@H](O1)c1ccccc1)c1ccccc1.ClCCCl
• 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: 11.4292 ± 0.0011 Å
• b: 13.9385 ± 0.0013 Å
• c: 11.4429 ± 0.0012 Å
• α: 90°
• β: 91.216 ± 0.006°
• γ: 90°
• Cell volume: 1822.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1198
• 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: Yes
• Has Fobs: No