Information card for entry 1514212

Structure parameters

• Formula: C18 H25 N O6
• Calculated formula: C18 H25 N O6
• SMILES: O=N(=C(C(=O)OC)CC(=O)OC)[C@@H](C(C)C)COCc1ccccc1
• Title of publication: Asymmetric Synthesis of α,α-Disubstituted Amino Acids by Cycloaddition of (E)-Ketonitrones with Vinyl Ethers.
• Authors of publication: Zhang, Xiaofei; Cividino, Pascale; Poisson, Jean-François; Shpak-Kraievskyi, Pavlo; Laurent, Mathieu Y; Martel, Arnaud; Dujardin, Gilles; Py, Sandrine
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1936 - 1939
• a: 6.5131 ± 0.0013 Å
• b: 7.9315 ± 0.0016 Å
• c: 9.954 ± 0.002 Å
• α: 90.89 ± 0.03°
• β: 94.28 ± 0.03°
• γ: 112.44 ± 0.03°
• Cell volume: 473.4 ± 0.2 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.0679
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No