Information card for entry 2013122

Structure parameters

• Common name: N-Carboxy-L-aspartic anhydride benzyl ester
• Chemical name: Benzyl (1,2,3,4-tetrahydro-2,5-dioxo-1,3-oxazol-4-yl)acetate
• Formula: C12 H11 N O5
• Calculated formula: C12 H11 N O5
• SMILES: O=C1OC(=O)[C@@H](N1)CC(=O)OCc1ccccc1
• Title of publication: <i>N</i>-Carboxy-<small>L</small>-aspartic anhydride benzyl ester
• Authors of publication: Kanazawa, Hitoshi; Magoshi, Jun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o159 - o161
• a: 7.995 ± 0.003 Å
• b: 26.611 ± 0.005 Å
• c: 5.4348 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1156.3 ± 0.5 ų
• Cell temperature: 288.2 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 significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes