Information card for entry 1502327

Structure parameters

• Formula: C29 H28.5 F3 I N3 O1.75
• Calculated formula: C26 H21 F3 I N3 O
• SMILES: IC[C@@H]1N(NC(=O)c2ccc(C(F)(F)F)cc2)[C@H]([C@@](C#N)(C1)c1ccccc1)c1ccccc1
• Title of publication: A new synthesis of pyrrolidines by way of an enantioselective Mannich/diastereoselective hydroamination reaction sequence.
• Authors of publication: Vu, Jenny M Baxter; Leighton, James L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4056 - 4059
• a: 13.5694 ± 0.0005 Å
• b: 17.621 ± 0.0006 Å
• c: 24.7835 ± 0.0009 Å
• α: 90°
• β: 101.814 ± 0.001°
• γ: 90°
• Cell volume: 5800.4 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No