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Information card for entry 2009068
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Coordinates | 2009068.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (+)-(2S,3S,4S,5S)-3-[3,5-bis-(trifluoromethyl)-phenylmethoxy]-4,5-dimethyl-2- phenyl-pyrrolidinyl p-toluenesulfonate |
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Formula | C28 H29 F6 N O4 S |
Calculated formula | C28 H29 F6 N O4 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)[O-].O([C@@H]1[C@@H]([NH2+][C@@H](C)[C@@H]1C)c1ccccc1)Cc1cc(C(F)(F)F)cc(c1)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 | 9.8727 ± 0.0018 Å |
b | 8.8917 ± 0.0011 Å |
c | 16.527 ± 0.002 Å |
α | 90° |
β | 102.162 ± 0.012° |
γ | 90° |
Cell volume | 1418.3 ± 0.4 Å3 |
Cell temperature | 134 ± 2 K |
Ambient diffraction temperature | 134 ± 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 | 0.061 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for all reflections included in the refinement | 0.113 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.294 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2009068.html
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