Crystallography Open Database

Information card for entry 7159122

Preview

Coordinates	7159122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N O4
Calculated formula	C21 H20 N O4
SMILES	O1C(c2cc3C([N](=O)C(C)(c3cc2)C)(C)C)=CC(=O)c2c1cccc2O
Title of publication	Synergistic or antagonistic antioxidant combinations - a case study exploring flavonoid-nitroxide hybrids.
Authors of publication	Larin, Astrid C. R.; Pfrunder, Michael C.; Mullen, Kathleen M.; Wiedbrauk, Sandra; Boase, Nathan R.; Fairfull-Smith, Kathryn E
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	8
Pages of publication	1780 - 1792
a	6.873 ± 0.0014 Å
b	20.799 ± 0.004 Å
c	12.761 ± 0.003 Å
α	90°
β	104.29 ± 0.03°
γ	90°
Cell volume	1767.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281560 (current)	2023-03-04	cif/ Updating files of 7159122, 7159123, 7159124, 7159125 Original log message: Adding full bibliography for 7159122--7159125.cif.	7159122.cif
280658	2023-01-29	cif/ Adding structures of 7159122, 7159123, 7159124, 7159125 via cif-deposit CGI script.	7159122.cif