Crystallography Open Database

Information card for entry 2006502

2006501 << 2006502 >> 2006503

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Structure parameters

Chemical name	(±)-tert-Butyl 3-Hydroxy-4-methyl-2-[(toluolsulfonyl)amino]butanoate
Formula	C23 H31 Cl2 N O5 S
Calculated formula	C23 H31 Cl2 N O5 S
SMILES	O=C([C@@H]([C@H]([C@@H](c1ccccc1)C)O)NS(=O)(=O)c1ccc(cc1)C)OC(C)(C)C.O=C([C@H]([C@@H]([C@H](c1ccccc1)C)O)NS(=O)(=O)c1ccc(cc1)C)OC(C)(C)C.ClCCl.ClCCl
Title of publication	(±)-<i>tert</i>-Butyl 3-Hydroxy-4-phenyl-2-(<i>p</i>-toluenesulfonylamino)pentanoate–Dichloromethane (1/1): a Pseudo Centre of Symmetry in an Enantiomeric Pair
Authors of publication	Görbitz, Carl Henrik; Kazmaier, Uli; Grandel, Roland
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	9
Pages of publication	1302 - 1305
a	14.4318 ± 0.0014 Å
b	10.2646 ± 0.001 Å
c	17.997 ± 0.002 Å
α	90°
β	103.689 ± 0.001°
γ	90°
Cell volume	2590.3 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for all reflections	0.0982
Weighted residual factors for significantly intense reflections	0.0937
Goodness-of-fit parameter for all reflections	1.086
Goodness-of-fit parameter for significantly intense reflections	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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