Information card for entry 4022120

Structure parameters

• Formula: C27 H29 N3 O7 S
• Calculated formula: C27 H29 N3 O7 S
• SMILES: S=C(N1N([C@@H]([C@H]2CCC[C@@]12C(=O)OC)C(=O)OCC)C(=O)OCc1ccccc1)NC(=O)c1ccccc1.S=C(N1N([C@H]([C@@H]2CCC[C@]12C(=O)OC)C(=O)OCC)C(=O)OCc1ccccc1)NC(=O)c1ccccc1
• 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: 10.5061 ± 0.001 Å
• b: 10.8749 ± 0.0011 Å
• c: 13.0039 ± 0.0013 Å
• α: 107.192 ± 0.002°
• β: 102.821 ± 0.002°
• γ: 100.207 ± 0.002°
• Cell volume: 1336.1 ± 0.2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No