Crystallography Open Database

Information card for entry 7151832

Preview

Coordinates	7151832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N4 O7
Calculated formula	C14 H14 N4 O7
SMILES	O=N(=O)[C@]12C[C@H](N([C@@H]2Nc2ccc(N(=O)=O)cc12)C(=O)C)C(=O)OC
Title of publication	Damage of aromatic amino acids by the atmospheric free radical oxidant NO3˙ in the presence of NO2˙, N2O4, O3 and O2.
Authors of publication	Goeschen, Catrin; Wibowo, Natalia; White, Jonathan M.; Wille, Uta
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	9
Pages of publication	3380 - 3385
a	6.3831 ± 0.0014 Å
b	7.837 ± 0.003 Å
c	15.41 ± 0.003 Å
α	90°
β	90.91 ± 0.03°
γ	90°
Cell volume	770.8 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2038
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	0.615
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
180304 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18.	7151832.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151832.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151832.cif
21286	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151832 via cif-deposit CGI script.	7151832.cif