Crystallography Open Database

Information card for entry 2012714

2012713 << 2012714 >> 2012715

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Structure parameters

Common name	Tos-Aib-OSu
Chemical name	N^α^-para-toluenesulphonyl-α-aminoisobutyric acid N-oxysuccinimido ester
Formula	C15 H18 N2 O6 S
Calculated formula	C15 H18 N2 O6 S
SMILES	S(=O)(=O)(NC(C)(C)C(=O)ON1C(=O)CCC1=O)c1ccc(C)cc1
Title of publication	Reactive intermediates in peptide synthesis: the <i>N</i>-oxysuccinimido ester of <i>N</i>^{α^}-<i>para</i>-toluenesulfonyl-α-aminoisobutyric acid
Authors of publication	Crisma, Marco; Toniolo, Claudio
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	5
Pages of publication	o275 - o276
a	9.094 ± 0.002 Å
b	12.575 ± 0.002 Å
c	8.352 ± 0.001 Å
α	93.03 ± 0.03°
β	115.84 ± 0.03°
γ	93.97 ± 0.03°
Cell volume	853.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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