Information card for entry 1513754

Structure parameters

• Formula: C21 H22 N3 O4
• Calculated formula: C21 H22 N3 O4
• SMILES: c1(ccc2c(c1)ccc(c2)[C@H](C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)OC)C)OC
• 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: 7.5041 ± 0.0004 Å
• b: 5.1979 ± 0.0003 Å
• c: 24.164 ± 0.0013 Å
• α: 90°
• β: 92.664 ± 0.003°
• γ: 90°
• Cell volume: 941.51 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No