Information card for entry 2238843

Structure parameters

• Common name: 4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
• Chemical name: 4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
• Formula: C12 H12 F N O3
• Calculated formula: C12 H12 F N O3
• SMILES: O=C(CC(=C)C(=O)O)Nc1ccc(c(c1)F)C
• Title of publication: 4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
• Authors of publication: Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Kaur, Manpreet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1752
• a: 6.3368 ± 0.0003 Å
• b: 8.2642 ± 0.0004 Å
• c: 21.0277 ± 0.0011 Å
• α: 84.057 ± 0.004°
• β: 89.798 ± 0.004°
• γ: 86.062 ± 0.004°
• Cell volume: 1092.68 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No