Crystallography Open Database

Information card for entry 1543046

Preview

Coordinates	1543046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N4 O2
Calculated formula	C14 H12 N4 O2
SMILES	n1n2c(C)cc(=O)[nH]c2nc1CC(=O)c1ccccc1
Title of publication	The Natural Product Essramycin and Three of Its Isomers Are Devoid of Antibacterial Activity.
Authors of publication	Wang, Huan; Hesek, Dusan; Lee, Mijoon; Lastochkin, Elena; Oliver, Allen G.; Chang, Mayland; Mobashery, Shahriar
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	4
Pages of publication	1219 - 1222
a	5.5805 ± 0.0002 Å
b	8.5947 ± 0.0004 Å
c	25.896 ± 0.0011 Å
α	90°
β	93.211 ± 0.002°
γ	90°
Cell volume	1240.09 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0453
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183580 (current)	2016-06-17	cif/ Updating files of 1543045, 1543046, 1543047 Original log message: Adding full bibliography for 1543045--1543047.cif.	1543046.cif
181935	2016-04-07	cif/ Adding structures of 1543045, 1543046, 1543047 via cif-deposit CGI script.	1543046.cif