Information card for entry 4113023

Structure parameters

• Formula: C19 H23 N O6
• Calculated formula: C19 H23 N O6
• SMILES: N1[C@@]([C@H]([C@@H](C=1c1ccccc1)C(=O)OCC)C(=O)OCC)(C(=O)OC)C.N1[C@]([C@@H]([C@H](C=1c1ccccc1)C(=O)OCC)C(=O)OCC)(C(=O)OC)C
• 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: 8.5795 ± 0.0012 Å
• b: 9.5772 ± 0.0014 Å
• c: 13.1432 ± 0.0019 Å
• α: 103.121 ± 0.002°
• β: 108.284 ± 0.002°
• γ: 102.713 ± 0.002°
• Cell volume: 947.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No