Crystallography Open Database

Information card for entry 4112742

Preview

Coordinates	4112742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 B N7 O S Zn
Calculated formula	C37 H36 B N7 O S Zn
SMILES	[Zn]123([S]=c4ccn(c(c4O1)C)C)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]3c(cc1C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1
Title of publication	New Beginnings for Matrix Metalloproteinase Inhibitors: Identification of High-Affinity Zinc-Binding Groups
Authors of publication	David T. Puerta; Jana A. Lewis; Seth M. Cohen
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8388 - 8389
a	11.7126 ± 0.0012 Å
b	18.0552 ± 0.0019 Å
c	25.683 ± 0.003 Å
α	106.762 ± 0.002°
β	90.346 ± 0.002°
γ	104.607 ± 0.002°
Cell volume	5014.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178898 (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 4/11/27.	4112742.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112742.cif
65155	2012-09-05	cif/ Adding structures of 4112742 via cif-deposit CGI script.	4112742.cif