Information card for entry 2243880

Structure parameters

• Chemical name: (<i>S</i>,<i>E</i>)-3-[4-(Furan-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepin-2-ylidene]-6-methyl-2<i>H</i>-pyran-2,4(3<i>H</i>)-dione
• Formula: C19 H16 N2 O4
• Calculated formula: C19 H16 N2 O4
• SMILES: O1C(=CC(=O)C(=C\2Nc3c(NC(C2)c2occc2)cccc3)/C1=O)C
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine
• Authors of publication: El Hafi, Mohamed; Lahmidi, Sanae; El Ghayati, Lhoussaine; Hökelek, Tuncer; Mague, Joel T.; Amer, Bushra; Sebbar, Nada Kheira; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 834 - 838
• a: 7.0111 ± 0.0008 Å
• b: 11.0123 ± 0.0013 Å
• c: 20.493 ± 0.002 Å
• α: 90°
• β: 96.202 ± 0.005°
• γ: 90°
• Cell volume: 1573 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes