Information card for entry 2244140

Structure parameters

• Chemical name: (<i>E</i>)-3-[1-(2-Hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione
• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: Oc1c(N/C(C)=C2\C(=O)C=C(OC2=O)C)cccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT calculations of (<i>E</i>)-3-[1-(2-hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione
• Authors of publication: Faraj, Imane; Oubella, Ali; Chkirate, Karim; Al Mamari, Khalil; Hökelek, Tuncer; Mague, Joel T.; El Ghayati, Lhoussaine; Sebbar, Nada Kheira; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• Pages of publication: 864 - 870
• a: 11.6407 ± 0.0004 Å
• b: 7.4412 ± 0.0002 Å
• c: 42.2828 ± 0.0012 Å
• α: 90°
• β: 93.038 ± 0.002°
• γ: 90°
• Cell volume: 3657.42 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes