Information card for entry 7151832

Structure parameters

• Formula: C14 H14 N4 O7
• Calculated formula: C14 H14 N4 O7
• SMILES: O=N(=O)[C@]12C[C@H](N([C@@H]2Nc2ccc(N(=O)=O)cc12)C(=O)C)C(=O)OC
• Title of publication: Damage of aromatic amino acids by the atmospheric free radical oxidant NO3˙ in the presence of NO2˙, N2O4, O3 and O2.
• Authors of publication: Goeschen, Catrin; Wibowo, Natalia; White, Jonathan M.; Wille, Uta
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3380 - 3385
• a: 6.3831 ± 0.0014 Å
• b: 7.837 ± 0.003 Å
• c: 15.41 ± 0.003 Å
• α: 90°
• β: 90.91 ± 0.03°
• γ: 90°
• Cell volume: 770.8 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2038
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.615
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No