Information card for entry 4113024

Structure parameters

• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• SMILES: C1(=N[C@@]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)(C)C(=O)OC)c1ccccc1
• Title of publication: Stereoselective Synthesis of Highly Substituted Δ1-Pyrrolines: exo-Selective 1,3-Dipolar Cycloaddition Reactions with Azlactones
• Authors of publication: Satyamaheshwar Peddibhotla; Jetze J. Tepe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12776 - 12777
• a: 6.7048 ± 0.0013 Å
• b: 13.522 ± 0.003 Å
• c: 19.685 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No