Information card for entry 7152231

Structure parameters

• Formula: C25 H23 N O4
• Calculated formula: C25 H23 N O4
• SMILES: O(C(=O)[C@]1(O)N(c2ccccc2)[C@H]([C@H](c2ccccc2)C1)C(=O)c1ccccc1)C.O(C(=O)[C@@]1(O)N(c2ccccc2)[C@@H]([C@@H](c2ccccc2)C1)C(=O)c1ccccc1)C
• Title of publication: A highly diastereoselective three-component tandem 1,4-conjugated addition-cyclization reaction to multisubstituted pyrrolidines.
• Authors of publication: Zhang, Xia; Ji, Jingjing; Zhu, Yingguang; Jing, Changcheng; Li, Ming; Hu, Wenhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 2133 - 2138
• a: 11.934 ± 0.002 Å
• b: 14.466 ± 0.003 Å
• c: 12.536 ± 0.002 Å
• α: 90°
• β: 110.006 ± 0.005°
• γ: 90°
• Cell volume: 2033.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No