Crystallography Open Database

Information card for entry 7244573

Preview

Coordinates	7244573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 F N3 O6
Calculated formula	C12 H14 F N3 O6
SMILES	Fc1c[nH]c(=O)nc1N.OC(=O)c1cc(OC)c(O)cc1.O
Title of publication	Cocrystallization-driven self-assembly with vanillic acid offers a new opportunity for surmounting fast and excessive absorption issues of antifungal drug 5-fluorocytosine: a combined theoretical and experimental research
Authors of publication	Bu, Fan-Zhi; Yu, Yueming; Shen, Yu-Li; Liu, Lu; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan
Journal of publication	CrystEngComm
Year of publication	2022
a	7.6344 ± 0.0003 Å
b	6.3521 ± 0.0003 Å
c	28.5161 ± 0.0012 Å
α	90°
β	90.703 ± 0.001°
γ	90°
Cell volume	1382.77 ± 0.1 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	0.0606
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
273511 (current)	2022-03-08	cif/ Adding structures of 7244573 via cif-deposit CGI script.	7244573.cif