Information card for entry 2243955

Structure parameters

• Common name: 3-[(3-Carboxyphenylamino)methylidene]pentane-2,4-dione
• Chemical name: 3-[(2-Acetyl-3-oxobut-1-en-1-yl)amino]benzoic acid
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O=C(C)C(C(=O)C)=CNc1cc(ccc1)C(=O)O
• Title of publication: Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and <i>o</i>-, <i>m</i>- and <i>p</i>-aminobenzoic acid
• Authors of publication: Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• a: 11.488 ± 0.0004 Å
• b: 6.4726 ± 0.0003 Å
• c: 15.2012 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1130.32 ± 0.08 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes