Information card for entry 7221029

Structure parameters

• Chemical name: 1-(4-Methoxybenzyl)-6-nitro-2-(4-tolyl)quinolin-4(1<i>H</i>)-one
• Formula: C24 H20 N2 O4
• Calculated formula: C24 H20 N2 O4
• SMILES: O=c1c2c(n(c(c1)c1ccc(cc1)C)Cc1ccc(OC)cc1)ccc(N(=O)=O)c2
• Title of publication: Diversity oriented synthesis of 6-Nitro- and 6-Aminoquinolones and their activity as alkaline phosphatase inhibitors
• Authors of publication: Milyutina, Maria; Ivanov, Anton; Ejaz, Syeda; Iqbal, Jamshed; Villinger, Alexander; Iaroshenko, Victor O.; Langer, Peter
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.4745 ± 0.0006 Å
• b: 10.6976 ± 0.0006 Å
• c: 17.8031 ± 0.0011 Å
• α: 90°
• β: 91.384 ± 0.003°
• γ: 90°
• Cell volume: 1994.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No