Information card for entry 2009067

Structure parameters

• Chemical name: (+)-(2S,3S,4S,5S)-N-(tert-butoxycarbonyl)-3-[3,5-bis-(trifluoromethyl)- phenylmethoxy]-4,5-dimethyl-2-phenyl-pyrrolidine
• Formula: C26 H29 F6 N O3
• Calculated formula: C26 H29 F6 N O3
• SMILES: O([C@@H]1[C@@H](N([C@H]([C@@H]1C)C)C(=O)OC(C)(C)C)c1ccccc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: (+)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>)-3-[3,5-Bis(trifluoromethyl)benzyloxy]-<i>N</i>-(<i>tert</i>-butoxycarbonyl)-4,5-dimethyl-2-phenylpyrrolidine, (I), and (+)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>)-3-[3,5-bis(trifluoromethyl)benzyloxy]-4,5-dimethyl-2-phenylpyrrolidinium <i>p</i>-toluenesulfonate, (II), at 134K
• Authors of publication: Bats, Jan W.; Heinrich, Timo; Reggelin, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900121
• a: 9.0696 ± 0.0015 Å
• b: 16.809 ± 0.002 Å
• c: 9.2603 ± 0.0011 Å
• α: 90°
• β: 114.804 ± 0.012°
• γ: 90°
• Cell volume: 1281.5 ± 0.3 ų
• Cell temperature: 134 ± 2 K
• Ambient diffraction temperature: 134 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No