Information card for entry 4125729

Structure parameters

• Formula: C10 H15 N O3
• Calculated formula: C10 H15 N O3
• SMILES: O1CC(N2[C@]3(C1=O)[C@H]2COCC3)(C)C
• Title of publication: Palladium-Catalyzed Enantioselective C-H Activation of Aliphatic Amines Using Chiral Anionic BINOL-Phosphoric Acid Ligands.
• Authors of publication: Smalley, Adam P.; Cuthbertson, James D.; Gaunt, Matthew J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 4
• Pages of publication: 1412 - 1415
• a: 6.7401 ± 0.0003 Å
• b: 11.1362 ± 0.0004 Å
• c: 13.6362 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1023.52 ± 0.07 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• 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: 0.0261
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No