Information card for entry 4120744

Structure parameters

• Formula: C16 H26 N2 O7
• Calculated formula: C16 H26 N2 O7
• SMILES: [O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.O.[NH2+]1[C@H](CCC[C@H]1C)c1nc(ccc1)C
• Title of publication: Metal-Free Borane-Catalyzed Highly Stereoselective Hydrogenation of Pyridines
• Authors of publication: Yongbing Liu; Haifeng Du
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12968 - 12971
• a: 7.451 ± 0.003 Å
• b: 7.592 ± 0.004 Å
• c: 8.063 ± 0.004 Å
• α: 74.72 ± 0.02°
• β: 88.22 ± 0.02°
• γ: 83.52 ± 0.02°
• Cell volume: 437.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No