Information card for entry 7157682

Structure parameters

• Formula: C15 H18 N4 O7
• Calculated formula: C15 H18 N4 O7
• SMILES: C1CC[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)N(=O)=O)C(=O)OC)N1N(=O)=O
• Title of publication: Oxidative damage of proline residues by nitrate radicals (NO₃˙): a kinetic and product study.
• Authors of publication: Nathanael, Joses G.; White, Jonathan M.; Richter, Annika; Nuske, Madison R.; Wille, Uta
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 35
• Pages of publication: 6949 - 6957
• a: 4.7625 ± 0.0002 Å
• b: 13.0451 ± 0.0008 Å
• c: 13.8262 ± 0.001 Å
• α: 90°
• β: 95.126 ± 0.005°
• γ: 90°
• Cell volume: 855.55 ± 0.09 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0555
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No