Crystallography Open Database

Information card for entry 1566096

Preview

Coordinates	1566096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 B N7 O4 S Zn
Calculated formula	C39 H38 B N7 O4 S Zn
SMILES	[Zn]123([O]=C(OC)c4ccccc4N1S(=O)(=O)C)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(c2ccccc2)cc1C)n1[n]3c(c2ccccc2)cc1C
Title of publication	Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme Inhibition
Authors of publication	Jackl, Moritz K.; Seo, Hyeonglim; Karges, Johannes; Kalaj, Mark; Cohen, Seth M.
Journal of publication	Chemical Science
Year of publication	2022
a	11.9864 ± 0.0016 Å
b	16.941 ± 0.002 Å
c	18.04 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3663.2 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.76
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272194 (current)	2022-01-22	cif/ Adding structures of 1566091, 1566092, 1566093, 1566094, 1566095, 1566096, 1566097, 1566098, 1566099, 1566100, 1566101, 1566102 via cif-deposit CGI script.	1566096.cif