Information card for entry 1507547

Structure parameters

• Formula: C5 H7 N O3
• Calculated formula: C5 H7 N O3
• SMILES: O=C1OC(=O)C[C@@H](N1)C
• Title of publication: Synthesis of Optically Active β-Amino AcidN-Carboxyanhydrides
• Authors of publication: Cheng, Jianjun; Ziller, Joseph W.; Deming, Timothy J.
• Journal of publication: Organic Letters
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 13
• Pages of publication: 1943
• a: 18.672 ± 0.0013 Å
• b: 9.6069 ± 0.0007 Å
• c: 6.5761 ± 0.0005 Å
• α: 90°
• β: 97.519 ± 0.001°
• γ: 90°
• Cell volume: 1169.48 ± 0.15 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No