Information card for entry 1504587

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: N1C(=O)CC[C@H](C(=O)OC)[C@H]1c1ccccc1
• Title of publication: Diastereoselective synthesis of delta-aminoacids through domino Ireland-Claisen rearrangement and Michael addition.
• Authors of publication: Garrido, Narciso M.; García, Mercedes; Díez, David; Sánchez, M Rosa; Sanz, F.; Urones, Julio G.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1687 - 1690
• a: 5.731 ± 0.0011 Å
• b: 9.956 ± 0.002 Å
• c: 11.765 ± 0.002 Å
• α: 106.35 ± 0.03°
• β: 96.43 ± 0.03°
• γ: 100.74 ± 0.03°
• Cell volume: 623.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.1213
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No