Information card for entry 7225088

Structure parameters

• Chemical name: <i>N</i>-(2-nitrophenyl)-4-oxo-4<i>H</i>-chromone-3-carboxamide
• Formula: C16 H10 N2 O5
• Calculated formula: C16 H10 N2 O5
• SMILES: o1cc(c(=O)c2ccccc12)C(=O)Nc1c(N(=O)=O)cccc1
• Title of publication: Discovery of the first A1 adenosine receptor ligand based on chromone scaffold
• Authors of publication: Borges, Fernanda; Cagide-Fagín, Fernando; Reis, Joana; Gaspar, Alexandra; Chavarria, Daniel; Klotz, Karl-Norbert; Vilar, Santiago; Gomes, Lígia R.; Kachler, Sonja; Hripcsak, George; Low, John
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.104 ± 0.009 Å
• b: 12.692 ± 0.008 Å
• c: 7.34 ± 0.005 Å
• α: 90°
• β: 100.065 ± 0.013°
• γ: 90°
• Cell volume: 1293.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1077
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No