Information card for entry 2216028

Structure parameters

• Chemical name: 3-[(4-Nitrophenyl)aminocarbonyl]propanoic acid
• Formula: C10 H10 N2 O5
• Calculated formula: C10 H10 N2 O5
• SMILES: OC(=O)CCC(=O)Nc1ccc(N(=O)=O)cc1
• Title of publication: 3-[(4-Nitrophenyl)aminocarbonyl]propanoic acid
• Authors of publication: Nigam P. Rath; H. J. Ravindra; M. R. Suresh Kumar; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4424 - o4424
• a: 5.0179 ± 0.0004 Å
• b: 17.3056 ± 0.0015 Å
• c: 11.5804 ± 0.0009 Å
• α: 90°
• β: 94.487 ± 0.004°
• γ: 90°
• Cell volume: 1002.53 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes