Information card for entry 2023462

Structure parameters

• Chemical name: 4-(4-Hydroxyphenyl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine
• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• SMILES: O=C1/C(=C2\Nc3ccccc3NC(C2)c2ccc(O)cc2)C(=O)OC(=C1)C
• Title of publication: Synthesis and crystal structure of 2-(2,4-dioxo-6-methyl-pyran-3-yl-idene)-4-(4-hy-droxy-phen-yl)-2,3,4,5-tetra-hydro-1<i>H</i>-1,5-benzodiazepine.
• Authors of publication: Faraj, Imane; El Ghayati, Lhoussaine; Blacque, Olivier; Hökelek, Tuncer; Mazzah, Ahmed; Essassi, El Mokhtar; Sebbar, Nada Kheira
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 381 - 384
• a: 6.3757 ± 0.0001 Å
• b: 7.7506 ± 0.0001 Å
• c: 17.9997 ± 0.0004 Å
• α: 100.967 ± 0.002°
• β: 97.373 ± 0.002°
• γ: 100.127 ± 0.002°
• Cell volume: 847.49 ± 0.03 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 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: 0.0467
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No