Crystallography Open Database

Information card for entry 2009068

2009067 << 2009068 >> 2009069

Preview

Coordinates	2009068.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(+)-(2S,3S,4S,5S)-3-[3,5-bis-(trifluoromethyl)-phenylmethoxy]-4,5-dimethyl-2- phenyl-pyrrolidinyl p-toluenesulfonate
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 F_obs	No

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