Information card for entry 2200964

Structure parameters

• Chemical name: 1-Benzoyl-2(S)-tert-butyl-4-methoxy-6(S)-carbomethoxy-1,2,5,6-tetrahydro- 1,3-pyrimidine
• Formula: C18 H24 N2 O4
• Calculated formula: C18 H24 N2 O4
• SMILES: O(C1=N[C@@H](N([C@@H](C1)C(=O)OC)C(=O)c1ccccc1)C(C)(C)C)C
• Title of publication: 1-Benzoyl-2(<i>S</i>)-<i>tert</i>-butyl-4-methoxy-6(<i>S</i>)-carbomethoxy-1,2,5,6-tetrahydro-1,3-pyrimidine: a useful precursor of α-alkylated aspartic acids
• Authors of publication: Giraldés, José; McLaughlin, Mark L.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o261 - o262
• a: 10.283 ± 0.003 Å
• b: 8.124 ± 0.002 Å
• c: 11.757 ± 0.004 Å
• α: 90°
• β: 113.673 ± 0.011°
• γ: 90°
• Cell volume: 899.5 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes