Crystallography Open Database

Information card for entry 7157682

Preview

Coordinates	7157682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N4 O7
Calculated formula	C15 H18 N4 O7
SMILES	C1CC[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)N(=O)=O)C(=O)OC)N1N(=O)=O
Title of publication	Oxidative damage of proline residues by nitrate radicals (NO<sub>3</sub>˙): a kinetic and product study.
Authors of publication	Nathanael, Joses G.; White, Jonathan M.; Richter, Annika; Nuske, Madison R.; Wille, Uta
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	35
Pages of publication	6949 - 6957
a	4.7625 ± 0.0002 Å
b	13.0451 ± 0.0008 Å
c	13.8262 ± 0.001 Å
α	90°
β	95.126 ± 0.005°
γ	90°
Cell volume	855.55 ± 0.09 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 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	0.0555
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
258974 (current)	2020-11-06	cif/ Updating files of 7157682 Original log message: Adding full bibliography for 7157682.cif.	7157682.cif
255682	2020-08-27	cif/ Adding structures of 7157682 via cif-deposit CGI script.	7157682.cif