Information card for entry 7150790

Structure parameters

• Formula: C23 H20 N2 O5
• Calculated formula: C23 H20 N2 O5
• SMILES: C(=N(=O)[C@@H](Cc1ccc(N(=O)=O)cc1)C(=O)OC)(c1ccccc1)c1ccccc1
• Title of publication: Topically resolved intramolecular CH-π interactions in phenylalanine derivatives
• Authors of publication: Jennings, W. Brian; McCarthy, Noel J. P.; Kelly, Padraig; Malone, John F.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5156 - 5162
• a: 9.094 ± 0.002 Å
• b: 11.642 ± 0.003 Å
• c: 9.371 ± 0.002 Å
• α: 90°
• β: 91.37 ± 0.004°
• γ: 90°
• Cell volume: 991.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No