Information card for entry 4103328

Structure parameters

• Formula: C16 H17 F3 N2 O3
• Calculated formula: C16 H17 F3 N2 O3
• SMILES: FC(F)(F)C(=O)N1[C@@H](C[C@]2(c3c(N([C@@H]12)C)cccc3)C)C(=O)OC.FC(F)(F)C(=O)N1[C@H](C[C@@]2(c3c(N([C@H]12)C)cccc3)C)C(=O)OC
• Title of publication: Enantioselective Synthesis of Pyrroloindolines by a Formal [3 + 2] Cycloaddition Reaction
• Authors of publication: Lindsay M. Repka; Jane Ni; Sarah E. Reisman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14418 - 14420
• a: 13.9506 ± 0.0005 Å
• b: 7.2073 ± 0.0002 Å
• c: 16.3208 ± 0.0005 Å
• α: 90°
• β: 107.99 ± 0.001°
• γ: 90°
• Cell volume: 1560.77 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No