Information card for entry 1553002

Structure parameters

• Formula: C6 H9 N O2
• Calculated formula: C6 H9 N O2
• SMILES: O=C1[C@]2([C@@H]([C@@H](N1)C)O2)C
• Title of publication: Stereocontrolled synthesis of propionate motifs froml-lactic andl-alanine aldehydes. A DFT study of the hydrogen transfer under endocyclic control
• Authors of publication: Godin, François; Duplessis, Martin; Buonomano, Cindy; Trinh, Thao; Houde, Karine; Chapdelaine, Daniel; Rodrigue, Jacques; Boutros, André; Guindon, Yvan
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 974
• a: 4.3822 ± 0.0001 Å
• b: 7.7125 ± 0.0002 Å
• c: 19.0393 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 643.48 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No