Information card for entry 7062571

Structure parameters

• Formula: C20 H16 Br N4 O
• Calculated formula: C20 H16 Br N4 O
• SMILES: [Br-].N(=C\c1c2c3c4c(cccc4ccc3cc1)cc2)/NC1=[NH+]CCN1.O
• Title of publication: Design, synthesis, crystal structure, photophysical behavior and aggregation-induced emission of a novel pyrene scaffold multifunctional Schiff base ligand: inhibition of digestive enzymes and docking studies
• Authors of publication: Mandal, Naba Kr; Arya, Priyanka; Raghav, Neera; Chowdhury, Shubhamoy; Naskar, Jnan Prakash
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 30
• Pages of publication: 14551 - 14568
• a: 6.95 ± 0.0013 Å
• b: 32.855 ± 0.006 Å
• c: 7.9566 ± 0.0014 Å
• α: 90°
• β: 96.405 ± 0.004°
• γ: 90°
• Cell volume: 1805.5 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2695
• Weighted residual factors for all reflections included in the refinement: 0.2876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No