Information card for entry 7151235

Structure parameters

• Formula: C33 H37 N O6
• Calculated formula: C33 H37 N O6
• SMILES: N1([C@@H](CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C(=O)OCC)C(=O)OCC)C(=O)C
• Title of publication: 2,5-Disubstituted pyrrolidines: synthesis by enamine reduction and subsequent regioselective and diastereoselective alkylations.
• Authors of publication: Hussaini, Syed Raziullah; Moloney, Mark G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 13
• Pages of publication: 2600 - 2615
• a: 8.3002 ± 0.0002 Å
• b: 33.6715 ± 0.0004 Å
• c: 10.531 ± 0.0002 Å
• α: 90°
• β: 90.6345 ± 0.0005°
• γ: 90°
• Cell volume: 2943.03 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No