Information card for entry 2220312

Structure parameters

• Chemical name: 3-(2-Acetylanilino)propanoic acid
• Formula: C11 H13 N O3
• Calculated formula: C11 H13 N O3
• SMILES: O=C(c1c(NCCC(=O)O)cccc1)C
• Title of publication: 3-(2-Acetylanilino)propanoic acid
• Authors of publication: Sparrow, Christopher R.; Walker, Jr, Edwin H.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2359
• a: 5.1935 ± 0.001 Å
• b: 9.8342 ± 0.0016 Å
• c: 9.92 ± 0.002 Å
• α: 77.084 ± 0.012°
• β: 85.174 ± 0.011°
• γ: 83.019 ± 0.012°
• Cell volume: 489.32 ± 0.16 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes