Crystallography Open Database

Information card for entry 1562114

Preview

Coordinates	1562114.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-Fluorouracil Ferulic Acid Hydrate
Chemical name	5-Fluoropyrimidine-2,4(1H,3H)-dione 3-(4-Hydroxy-3-methoxyphenyl)acrylic acid Hydrate
Formula	C14 H15 F N2 O7
Calculated formula	C14 H15 F N2 O7
SMILES	FC1=CNC(=O)NC1=O.O=C(O)/C=C/c1cc(OC)c(O)cc1.O
Title of publication	Supramolecular self-assembly and perfected in vitro/vivo property of 5-fluorouracil and ferulic acid on the strength of double optimized strategy: the first 5-fluorouracial-phenolic acid nutraceutical cocrystal with synergistic antitumor efficacy
Authors of publication	Yu, Yue-Ming; Niu, Yuan-Yuan; Wang, Ling-Yang; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei
Journal of publication	The Analyst
Year of publication	2021
Journal volume	146
Journal issue	8
Pages of publication	2506 - 2519
a	7.6479 ± 0.0004 Å
b	6.3464 ± 0.0003 Å
c	30.7977 ± 0.0016 Å
α	90°
β	94.502 ± 0.002°
γ	90°
Cell volume	1490.2 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0784
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
264559 (current)	2021-04-27	cif/ Adding structures of 1562114 via cif-deposit CGI script.	1562114.cif