Information card for entry 4022117

Structure parameters

• Formula: C18 H22 N2 O5
• Calculated formula: C18 H22 N2 O5
• SMILES: O(C(=O)/C=C/CCCC(=N\NC(=O)c1ccccc1)\C(=O)OC)CC
• Title of publication: Stereocontrolled Synthesis of Functionalized cis-Cyclopentapyrazolidines by 1,3-Dipolar Cycloaddition Reactions of Azomethine Imines
• Authors of publication: Joshua Gergely; Jeremy B. Morgan; Larry E. Overman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9144 - 9152
• a: 7.5109 ± 0.0006 Å
• b: 14.3359 ± 0.0012 Å
• c: 16.367 ± 0.0014 Å
• α: 90°
• β: 96.377 ± 0.002°
• γ: 90°
• Cell volume: 1751.4 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 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: 0.0411
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No