Information card for entry 7709080

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: O(Cc1ncccc1)c1ccccc1/C=N/O
• Title of publication: Evaluation of anticancer activities varying ligand’s substituents in Co(II/III)-picolyl phenolate derivatives: Synthesis, characterization, DFT, DNA cleavage and molecular docking studies
• Authors of publication: Jana, Abhimanyu; Aher, Abhishek; Brandão, Paula; Bera, Pradip; Sharda, Saphy; Phadikar, Ujjwal; Manna, Sunil; Mahapatra, Ajit Kumar; Bera, Pulakesh
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.2747 ± 0.0008 Å
• b: 18.7979 ± 0.0011 Å
• c: 9.1742 ± 0.0005 Å
• α: 90°
• β: 95.676 ± 0.002°
• γ: 90°
• Cell volume: 2278.1 ± 0.2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No