Information card for entry 7218768

Structure parameters

• Formula: C13 H14 N6 O2
• Calculated formula: C13 H14 N6 O2
• SMILES: c12n(C(C(=C(C)N2)C(=O)OCC)c2ccccn2)nnn1
• Title of publication: DNA-binding, molecular docking and apoptotic inducing activity of nickel(II), copper(II) and zinc(II) complexes of pyridine-based tetrazolo[1,5-a]pyrimidine ligands
• Authors of publication: Rahiman, Kalilur; Arthi, P.; Reddy, Dastagiri; Sakthivel, Natarajan; arun, Y; Paramasivan Thirumalai, Perumal; haleel, azees; veena, V
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.282 ± 0.005 Å
• b: 9.501 ± 0.005 Å
• c: 9.604 ± 0.005 Å
• α: 106.753 ± 0.005°
• β: 100.835 ± 0.005°
• γ: 100.556 ± 0.005°
• Cell volume: 687.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0444
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No