Information card for entry 2014397

Structure parameters

• Chemical name: 3-(3-Nitrophenylaminocarbonyl)propionic acid
• Formula: C10 H10 N2 O5
• Calculated formula: C10 H10 N2 O5
• SMILES: O=C(Nc1cc(N(=O)=O)ccc1)CCC(=O)O
• Title of publication: 3-(3-Nitrophenylaminocarbonyl)propionic acid: hydrogen-bonded sheets of alternating <i>R</i>~2~^2^(8) and <i>R</i>~6~^6^(36) rings
• Authors of publication: Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o45 - o46
• a: 6.6765 ± 0.0004 Å
• b: 19.7961 ± 0.0013 Å
• c: 9.0675 ± 0.0005 Å
• α: 90°
• β: 113.595 ± 0.004°
• γ: 90°
• Cell volume: 1098.25 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes