Information card for entry 1513753

Structure parameters

• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)c1cc2ccc(OC)cc2cc1
• Title of publication: Photooxygenation mechanisms in naproxen-amino acid linked systems.
• Authors of publication: Vayá, Ignacio; Andreu, Inmaculada; Jiménez, M Consuelo; Miranda, Miguel A.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2014
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 224 - 230
• a: 5.4293 ± 0.0004 Å
• b: 8.998 ± 0.0006 Å
• c: 39.35 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1922.4 ± 0.2 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: 0.0617
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No