Information card for entry 7150789

Structure parameters

• Formula: C23 H21 N O3
• Calculated formula: C23 H21 N O3
• SMILES: C(=N(=O)[C@@H](Cc1ccccc1)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: 9.729 ± 0.002 Å
• b: 10.168 ± 0.002 Å
• c: 18.965 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No