Crystallography Open Database

Information card for entry 1566097

Preview

Coordinates	1566097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 B N10 O2 Zn
Calculated formula	C44 H41 B N10 O2 Zn
SMILES	[Zn]123(OC(=N[O]1C)c1c4[nH]nnc4ccc1)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]3c(cc1C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1.c1ccccc1
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	12.4046 ± 0.0017 Å
b	12.5836 ± 0.0017 Å
c	14.653 ± 0.002 Å
α	88.179 ± 0.005°
β	66.003 ± 0.004°
γ	74.862 ± 0.004°
Cell volume	2009.9 ± 0.5 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	1566097.cif