Information card for entry 4036476

Structure parameters

• Chemical name: Diethyl 2-[(3-methylphenylamino)methylene]malonate
• Formula: C15 H19 N O4
• Calculated formula: C15 H19 N O4
• SMILES: O=C(OCC)C(=CNc1cccc(c1)C)C(=O)OCC
• Title of publication: Quinolone-Hydroxyquinoline Tautomerism in Quinolone 3-Esters. Preserving the 4-Oxoquinoline Structure To Retain Antimalarial Activity.
• Authors of publication: Horta, Pedro; Kuş, Nihal; Henriques, Marta Sofia C.; Paixão, José A; Coelho, Lis; Nogueira, Fátima; O'Neill, Paul M; Fausto, Rui; Cristiano, Maria Lurdes Santos
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12244 - 12257
• a: 7.1677 ± 0.0009 Å
• b: 8.7831 ± 0.001 Å
• c: 12.2082 ± 0.0014 Å
• α: 83.465 ± 0.006°
• β: 74.368 ± 0.006°
• γ: 85.537 ± 0.007°
• Cell volume: 734.43 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1114
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No