Information card for entry 4116704

Structure parameters

• Common name: DL-Aspartic Acid
• Formula: C4 H7 N O4
• Calculated formula: C4 H7 N O4
• SMILES: [NH3+]C(C(=O)[O-])CC(=O)O
• Title of publication: Topological Analysis of the Experimental Electron Densities of Amino Acids. 1.d,l-Aspartic Acid at 20 K
• Authors of publication: Ralf Flaig; Tibor Koritsanszky; Dieter Zobel; Peter Luger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 2227 - 2238
• a: 18.881 ± 0.002 Å
• b: 7.325 ± 0.003 Å
• c: 9.129 ± 0.001 Å
• α: 90°
• β: 123.45 ± 0.01°
• γ: 90°
• Cell volume: 1053.4 ± 0.5 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.0876
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.5609 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No