Information card for entry 4025759

Structure parameters

• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: C(=O)(CC(C(=O)O)c1ccc(cc1)OC)c1ccccc1
• Title of publication: Formation of γ-Oxoacids and 1H-Pyrrol-2(5H)-ones from α,β-Unsaturated Ketones and Ethyl Nitroacetate
• Authors of publication: Maialen Aginagalde; Tamara Bello; Carme Masdeu; Yosu Vara; Ana Arrieta; Fernando P. Cossío
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7435 - 7438
• a: 14.8492 ± 0.0003 Å
• b: 5.8247 ± 0.0001 Å
• c: 16.4716 ± 0.0003 Å
• α: 90°
• β: 97.916 ± 0.002°
• γ: 90°
• Cell volume: 1411.09 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No