Information card for entry 7062487

Structure parameters

• Formula: C24 H21 N7 O2
• Calculated formula: C24 H21 N7 O2
• SMILES: O=N(=O)c1ccc(Nc2n(nc(N/N=C(/c3ccccc3)C)n2)C(=C)c2ccccc2)cc1
• Title of publication: Design, synthesis, molecular docking and biological evaluation of 1,2,4-triazole derivatives possessing a hydrazone moiety as anti-breast cancer agents
• Authors of publication: Tapera, Michael; Kekeçmuhammed, Hüseyin; Tunc, Cansu Umran; Kutlu, Aybuke Ulku; Çelik, İsmail; Zorlu, Yunus; Aydin, Omer; Sarıpınar, Emin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 24
• Pages of publication: 11602 - 11614
• a: 26.325 ± 0.004 Å
• b: 8.6403 ± 0.0014 Å
• c: 22.014 ± 0.004 Å
• α: 90°
• β: 117.94 ± 0.002°
• γ: 90°
• Cell volume: 4423.6 ± 1.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No