Information card for entry 2228839

Structure parameters

• Chemical name: 1-[2-(4-Nitrophenyl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,3,4- tetrahydroquinolin-4-yl]pyrrolidin-2-one monohydrate
• Formula: C28 H26 N4 O5
• Calculated formula: C28 H26 N4 O5
• SMILES: O=N(=O)c1ccc(cc1)[C@@H]1Nc2c([C@H](N3CCCC3=O)C1)c(ccc2)c1noc(c1)c1ccccc1.O.O=N(=O)c1ccc(cc1)[C@H]1Nc2c([C@@H](N3CCCC3=O)C1)c(ccc2)c1noc(c1)c1ccccc1.O
• Title of publication: 1-[2-(4-Nitrophenyl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one monohydrate
• Authors of publication: Gutierrez, Margarita; Vallejos, Gabriel; Fernández, Carlos; Cárdenas, Alejandro; Brito, Iván
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o175 - o176
• a: 13.516 ± 0.008 Å
• b: 14.193 ± 0.006 Å
• c: 14.987 ± 0.011 Å
• α: 70.151 ± 0.01°
• β: 79.62 ± 0.02°
• γ: 69.7 ± 0.009°
• Cell volume: 2530 ± 3 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: 0.1456
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes