Information card for entry 1555149

Structure parameters

• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• SMILES: O=N(=O)c1cc(NC(=O)C)ccc1O
• Title of publication: Regioselective Green Electrochemical Approach to the Synthesis of Nitroacetaminophen Derivatives.
• Authors of publication: Salahifar, Eslam; Nematollahi, Davood; Bayat, Mehdi; Mahyari, Amir; Amiri Rudbari, Hadi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4666 - 4669
• a: 4.888 ± 0.001 Å
• b: 9.8 ± 0.002 Å
• c: 18.388 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 880.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No