Crystallography Open Database

Information card for entry 2006870

2006869 << 2006870 >> 2006871

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Structure parameters

Chemical name	(+)-(2S,3S,4S,5S)-(N-t-Butyloxycarbonyl)-2-benzyl-4,5-dimethyl- 3-hydroxy-pyrrolidine
Formula	C18 H27 N O3
Calculated formula	C18 H27 N O3
SMILES	N1([C@H]([C@@H](O)[C@@H](C)[C@@H]1C)Cc1ccccc1)C(=O)OC(C)(C)C
Title of publication	(+)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>)-2-Benzyl-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)-3-hydroxy-4,5-dimethylpyrrolidine at 143K
Authors of publication	Bolte, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	12
Pages of publication	IUC9700028
a	5.9054 ± 0.0008 Å
b	9.2686 ± 0.0007 Å
c	15.946 ± 0.002 Å
α	90°
β	97.138 ± 0.006°
γ	90°
Cell volume	866.04 ± 0.17 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for all reflections	0.0975
Weighted residual factors for significantly intense reflections	0.097
Goodness-of-fit parameter for all reflections	1.052
Goodness-of-fit parameter for significantly intense reflections	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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