Information card for entry 7154030

Structure parameters

• Formula: C26 H27.5 N6.5 O7
• Calculated formula: C23 H23 N5 O7
• SMILES: O=C(N[C@H](C(=O)N1[C@H](C(=O)OC)C[C@@]2(c3ccccc3N(N=O)[C@H]12)N(=O)=O)Cc1ccccc1)C
• Title of publication: Oxidative damage of aromatic dipeptides by the environmental oxidants NO2˙ and O3.
• Authors of publication: Gamon, L. F.; White, J. M.; Wille, U.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8280 - 8287
• a: 26.6311 ± 0.0009 Å
• b: 26.6311 ± 0.0009 Å
• c: 15.8084 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11211.6 ± 0.9 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No