Information card for entry 2242036

Structure parameters

• Common name: β-Benzyl <i>DL</i>-aspartate <i>N</i>-carboxyanhydride
• Chemical name: Benzyl 2-(2,5-dioxooxazolidin-4-yl)acetate
• Formula: C12 H11 N O5
• Calculated formula: C12 H11 N O5
• SMILES: O=C1OC(=O)C(N1)CC(=O)OCc1ccccc1
• Title of publication: Crystal structure of β-benzyl <small>DL</small>-aspartate <i>N</i>-carboxyanhydride
• Authors of publication: Kanazawa, Hitoshi; Inada, Aya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 445 - 447
• a: 8.6065 ± 0.0008 Å
• b: 12.1558 ± 0.0012 Å
• c: 23.82 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2492 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes