Crystallography Open Database

Information card for entry 4109643

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Structure parameters

Formula	C16 H20 N2 O3 S
Calculated formula	C16 H20 N2 O3 S
SMILES	S1N(C(=O)c2cccc(c12)C1=NC(CO1)(C)C)C(CO)(C)C
Title of publication	Redox Regulation of Protein Tyrosine Phosphatase 1B (PTP1B): A Biomimetic Study on the Unexpected Formation of a Sulfenyl Amide Intermediate
Authors of publication	Bani Kanta Sarma; Govindasamy Mugesh
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8872 - 8881
a	9.4859 ± 0.0014 Å
b	9.7695 ± 0.0015 Å
c	10.9072 ± 0.0017 Å
α	90.233 ± 0.002°
β	112.003 ± 0.002°
γ	117.918 ± 0.002°
Cell volume	808 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0466
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109643.cif
178842	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96.	4109643.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109643.cif
58420	2012-05-28	cif/ Adding structures of 4109643 via cif-deposit CGI script.	4109643.cif