Information card for entry 1503843

Structure parameters

• Formula: C29 H39 F3 N2 O3 S
• Calculated formula: C29 H39 F3 N2 O3 S
• SMILES: S(=O)(=O)(N1CC[C@@H]([C@H]1CON1C(CCCC1(C)C)(C)C)Cc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@H]([C@@H]1CON1C(CCCC1(C)C)(C)C)Cc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C
• Title of publication: Diastereoselective pyrrolidine synthesis via copper promoted intramolecular aminooxygenation of alkenes: formal synthesis of (+)-monomorine.
• Authors of publication: Paderes, Monissa C.; Chemler, Sherry R.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1915 - 1918
• a: 36.619 ± 0.006 Å
• b: 7.7648 ± 0.0012 Å
• c: 20.354 ± 0.003 Å
• α: 90°
• β: 101.835 ± 0.003°
• γ: 90°
• Cell volume: 5664.4 ± 1.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No