Information card for entry 1513750

Structure parameters

• Formula: C26 H26 N2 O4
• Calculated formula: C26 H26 N2 O4
• SMILES: c1(cc2ccc(cc2cc1)OC)[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2ccccc12
• 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: 7.821 ± 0.0005 Å
• b: 5.916 ± 0.0003 Å
• c: 22.9298 ± 0.0012 Å
• α: 90°
• β: 94.223 ± 0.004°
• γ: 90°
• Cell volume: 1058.06 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No