Information card for entry 4024688

Structure parameters

• Chemical name: benzyl (S)-6-(((S)-2-oxooxazolidin-4-yl)methyl)-1,4,5,6- tetrahydropyrimidin-2-ylcarbamate
• Formula: C16 H20 N4 O4
• Calculated formula: C16 H20 N4 O4
• SMILES: O(Cc1ccccc1)C(=O)NC1=NCC[C@H](N1)C[C@H]1COC(=O)N1
• Title of publication: Total Synthesis and Absolute Configuration of the Natural Amino Acid Tetrahydrolathyrine
• Authors of publication: Meryem Benohoud; Loïc Leman; Silvia H. Cardoso; Pascal Retailleau; Philippe Dauban; Josiane Thierry; Robert H. Dodd
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5331 - 5336
• a: 5.886 ± 0.002 Å
• b: 12.116 ± 0.005 Å
• c: 23.233 ± 0.005 Å
• α: 90°
• β: 94.828 ± 0.005°
• γ: 90°
• Cell volume: 1651 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No