Crystallography Open Database

Information card for entry 1514617

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Structure parameters

Formula	C17 H31 Cl N2 O6
Calculated formula	C17 H31 Cl N2 O6
SMILES	COC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@H](CCNC(=O)OC(C)(C)C)Cl
Title of publication	Scalable synthesis of γ-thiolysine starting from lysine and a side by side comparison with δ-thiolysine in non-enzymatic ubiquitination
Authors of publication	Merkx, Remco; de Bruin, Gerjan; Kruithof, Art; van den Bergh, Toine; Snip, Erwin; Lutz, Martin; El Oualid, Farid; Ovaa, Huib
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4494
a	32.591 ± 0.003 Å
b	32.591 ± 0.003 Å
c	5.1877 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	4772 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514617.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514617.cif
110200	2014-04-18	cif/ Adding structures of 1514617 via cif-deposit CGI script.	1514617.cif