Crystallography Open Database

Information card for entry 4116571

Preview

Coordinates	4116571.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	g-lactam 4
Chemical name	3S-Hydroxy-2R-(1S-hydroxy-2-methyl-propyl)-4R-n-propyl-5- oxo-pyrrolidine-2-carboxylic acid methyl ester
Formula	C13 H23 N O5
Calculated formula	C13 H23 N O5
SMILES	O=C1N[C@@]([C@@H](O)[C@H]1CCC)([C@@H](O)C(C)C)C(=O)OC
Title of publication	A Novel and Efficient Synthesis of a Highly Active Analogue of clasto-Lactacystin β-Lactone
Authors of publication	François Soucy; Louis Grenier; Mark L. Behnke; Antonia T. Destree; Teresa A. McCormack; Julian Adams; Louis Plamondon
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	9967 - 9976
a	10.536 ± 0.002 Å
b	20.451 ± 0.004 Å
c	27.557 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5938 ± 2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1156
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116571.cif
72697	2013-01-26	cif/ Adding structures of 4116571 via cif-deposit CGI script.	4116571.cif