Crystallography Open Database

Information card for entry 7062169

Preview

Coordinates	7062169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 F N3 O4
Calculated formula	C13 H12 F N3 O4
SMILES	Fc1c(nc(=O)[nH]c1)N.O=C(O)/C=C/c1ccc(O)cc1
Title of publication	Self-assembly of antifungal agent 5-fluorocytosine and nutrient trans-p-coumaric acid furnishes a cocrystal with the potential to reduce toxicity and side effects for the drug: a case study combining theory with experiment
Authors of publication	Bu, Fan-Zhi; Yu, Yue-Ming; Yu, Yu; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	3
Pages of publication	1328 - 1341
a	6.4654 ± 0.0004 Å
b	7.2568 ± 0.0004 Å
c	13.7654 ± 0.0008 Å
α	83.05 ± 0.002°
β	81.814 ± 0.002°
γ	87.445 ± 0.002°
Cell volume	634.32 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
281545 (current)	2023-03-04	cif/ Updating files of 7062169 Original log message: Adding full bibliography for 7062169.cif.	7062169.cif
279929	2022-12-17	cif/ Adding structures of 7062169 via cif-deposit CGI script.	7062169.cif