Information card for entry 7021614

Structure parameters

• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: O=c1n(c(nc(c1OCc1ccccc1)C(=O)OCC)C)C
• Title of publication: A novel V(IV)O-pyrimidinone complex: synthesis, solution speciation and human serum protein binding.
• Authors of publication: Gonçalves, Gisela; Tomaz, Isabel; Correia, Isabel; Veiros, Luís F; Castro, M Margarida C A; Avecilla, Fernando; Palacio, Lorena; Maestro, Miguel; Kiss, Tamás; Jakusch, Tamás; Garcia, M Helena V; Pessoa, João Costa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 33
• Pages of publication: 11841 - 11861
• a: 10.6417 ± 0.0019 Å
• b: 8.0586 ± 0.0015 Å
• c: 18.579 ± 0.003 Å
• α: 90°
• β: 96.853 ± 0.004°
• γ: 90°
• Cell volume: 1581.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1298
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No