Information card for entry 1508746

Structure parameters

• Formula: C27 H25 F3 N2 O6
• Calculated formula: C27 H25 F3 N2 O6
• SMILES: O1[C@@H](O)[C@@H]2N3[C@](C(=O)OCC)(C[C@H]1C2)[C@H]1C(=O)N(C(=O)[C@H]1[C@H]3c1ccc(cc1)C(F)(F)F)c1ccccc1.O1[C@H](O)[C@H]2N3[C@@](C(=O)OCC)(C[C@@H]1C2)[C@@H]1C(=O)N(C(=O)[C@@H]1[C@@H]3c1ccc(cc1)C(F)(F)F)c1ccccc1
• Title of publication: An aza-Prins cyclization approach to functionalized indolizidines from 2-allylpyrrolidines.
• Authors of publication: Liu, Xiaoxi; McCormack, Michael P.; Waters, Stephen P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5574 - 5577
• a: 8.1975 ± 0.0006 Å
• b: 34.482 ± 0.003 Å
• c: 8.9646 ± 0.0007 Å
• α: 90°
• β: 106.35 ± 0.001°
• γ: 90°
• Cell volume: 2431.5 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No