Crystallography Open Database

Information card for entry 8107284

Preview

Coordinates	8107284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 N4 O11
Calculated formula	C19 H14 N4 O11
SMILES	Oc1ccc2c(OC=C(C2=O)c2cc(N(=O)=O)c(O)c(N(=O)=O)c2)c1CN(N=O)CCC(=O)O
Title of publication	Synthesis and crystal structure of 3-(((7-hydroxy-3-(4-hydroxy-3,5-dinitrophenyl)-4-oxo-4H-chromen-8-yl)methyl)(nitroso)amino)propanoic acid, C19H14N4O11
Authors of publication	Chen, Hai-Lin; Yao, Dong-Mei; Luo, Ze-Ping; Wang, Yan-Ping; Luo, Li-Sheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1029 - 1031
a	17.855 ± 0.004 Å
b	18.214 ± 0.004 Å
c	14.193 ± 0.003 Å
α	90°
β	124.32 ± 0.03°
γ	90°
Cell volume	3812 ± 2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
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
284123 (current)	2023-06-01	cif/ Adding structures of 8107284 via cif-deposit CGI script.	8107284.cif