Information card for entry 4025760

Structure parameters

• Formula: C24 H21 N O2
• Calculated formula: C24 H21 N O2
• SMILES: [C@H]1(C=C(C(=O)N1Cc1ccccc1)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: 5.5473 ± 0.0002 Å
• b: 18.097 ± 0.0009 Å
• c: 18.1136 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1818.42 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No