Information card for entry 4116055

Structure parameters

• Chemical name: (2S*,3R*)-Methyl 2-acetamido-3-(4-methoxyphenyl)-4-nitrobutyrate
• Formula: C14 H18 N2 O6
• Calculated formula: C14 H18 N2 O6
• SMILES: O=C(N[C@@H]([C@H](CN(=O)=O)c1ccc(OC)cc1)C(=O)OC)C.O=C(N[C@H]([C@@H](CN(=O)=O)c1ccc(OC)cc1)C(=O)OC)C
• Title of publication: Origins of the Loss of Concertedness in Pericyclic Reactions: Theoretical Prediction and Direct Observation of Stepwise Mechanisms in [3 + 2] Thermal Cycloadditions
• Authors of publication: Silvia Vivanco; Begoña Lecea; Ana Arrieta; Pilar Prieto; Iñaki Morao; Anthony Linden; Fernando P. Cossío
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6078 - 6092
• a: 10.6 ± 0.001 Å
• b: 15.514 ± 0.002 Å
• c: 10.014 ± 0.002 Å
• α: 90°
• β: 111.58 ± 0.01°
• γ: 90°
• Cell volume: 1531.4 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1642
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections: 1.392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.686
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No