Information card for entry 2203985

Structure parameters

• Chemical name: 2-(3-Carboxymethyl-4-nitrophenyl)propionic acid
• Formula: C11 H11 N O6
• Calculated formula: C11 H11 N O6
• SMILES: OC(=O)C(C)c1cc(c(N(=O)=O)cc1)CC(=O)O
• Title of publication: 2-(3-Carboxymethyl-4-nitrophenyl)propionic acid
• Authors of publication: Huo, Li-Hua; Gao, Shan; Zhao, Hui; Zain, Sharifuddin M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1393 - o1395
• a: 7.468 ± 0.003 Å
• b: 8.55 ± 0.004 Å
• c: 9.525 ± 0.005 Å
• α: 104.03 ± 0.03°
• β: 91.42 ± 0.05°
• γ: 94.33 ± 0.03°
• Cell volume: 587.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No