Information card for entry 4032565

Structure parameters

• Formula: C32 H29 N3 O6
• Calculated formula: C32 H29 N3 O6
• SMILES: [C@H]1(N(=O)=O)[C@H](c2ccccc2)N([C@H](C(=O)OC)[C@@H]1c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2CC=C1
• Title of publication: Diastereoselective [3 + 2] vs [4 + 2] Cycloadditions of Nitroprolinates with α,β-Unsaturated Aldehydes and Electrophilic Alkenes: An Example of Total Periselectivity.
• Authors of publication: Selva, Verónica; Larrañaga, Olatz; Castelló, Luis M; Nájera, Carmen; Sansano, José M; de Cózar, Abel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.649 ± 0.002 Å
• b: 11.121 ± 0.003 Å
• c: 14.546 ± 0.004 Å
• α: 90°
• β: 94.976 ± 0.007°
• γ: 90°
• Cell volume: 1393.8 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.2005
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No