Crystallography Open Database

Information card for entry 4313255

Preview

Coordinates	4313255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 B N6 O3 Zn
Calculated formula	C33 H31 B N6 O3 Zn
SMILES	[Zn]12(OC)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(c2ccccc2)cc1C)c(cc3c1ccccc1)C.CO.CO
Title of publication	Zinc-Bound Thiolate-Disulfide Exchange: A Strategy for Inhibiting Metallo-β-lactamases
Authors of publication	Heidi Boerzel; Margery Koeckert; Weiming Bu; Bernhard Spingler; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1604 - 1615
a	10.091 ± 0.005 Å
b	12.925 ± 0.005 Å
c	25.86 ± 0.005 Å
α	90°
β	100.307 ± 0.005°
γ	90°
Cell volume	3318 ± 2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	0.932
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179188 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/32.	4313255.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313255.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313255.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313255.cif
6324	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313255 via cif-deposit CGI script.	4313255.cif