Information card for entry 2238980

Structure parameters

• Common name: enaminone propanoic acid
• Chemical name: (<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic acid monohydrate
• Formula: C17 H20 Cl3 N O6
• Calculated formula: C17 H20 Cl3 N O6
• SMILES: COC(=O)CC/C(=C/C(=O)C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc1ccccc1.O
• Title of publication: (<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic acid monohydrate
• Authors of publication: Flores, Alex Fabiani Claro; de Vicenti, Juliano Rosa; Pizzuti, Lucas; Campos, Patrick Teixeira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o169 - o170
• a: 5.6684 ± 0.0016 Å
• b: 8.601 ± 0.003 Å
• c: 10.336 ± 0.003 Å
• α: 87.72 ± 0.019°
• β: 85.696 ± 0.017°
• γ: 85.649 ± 0.017°
• Cell volume: 500.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes