Information card for entry 4035934

Structure parameters

• Formula: C11 H13 N O3
• Calculated formula: C11 H13 N O3
• SMILES: N(CCOC(=O)c1ccccc1)C(=O)C
• Title of publication: Mechanistic and Synthetic Implications of the Diol-Ritter Reaction: Unexpected Yet Reversible Pathways in the Regioselective Synthesis of Vicinal-Aminoalcohols.
• Authors of publication: Ondari, Mark E.; Klosin, Jerzy; Froese, Robert D. J.; Kruper, William R.; MacDonald, Jason; Arriola, Dan J.; Bell, Bruce M.; Briggs, John R.; Kruper, William J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 4715 - 4722
• a: 13.4466 ± 0.0003 Å
• b: 9.1948 ± 0.0002 Å
• c: 17.3481 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2144.9 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No