Information card for entry 4113025

Structure parameters

• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: [C@H]1([C@](C)(N=C([C@H]1C(=O)OC)c1ccccc1)C(=O)OC)C(=O)Nc1ccccc1.[C@@H]1([C@@](C)(N=C([C@@H]1C(=O)OC)c1ccccc1)C(=O)OC)C(=O)Nc1ccccc1
• 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: 8.9567 ± 0.0018 Å
• b: 10.444 ± 0.002 Å
• c: 11.475 ± 0.002 Å
• α: 99.06 ± 0.03°
• β: 104.61 ± 0.03°
• γ: 99.54 ± 0.03°
• Cell volume: 1001.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No