Crystallography Open Database

Information card for entry 8106319

Preview

Coordinates	8106319.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-fluorouracil-1-methyl furan-2-carboxylate
Chemical name	(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl furan-2-carboxylate
Formula	C10 H7 F N2 O5
Calculated formula	C10 H7 F N2 O5
SMILES	FC1=CN(COC(=O)c2occc2)C(=O)NC1=O
Title of publication	Crystal structure of (5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl furan-2-carboxylate, C10H7FN2O5
Authors of publication	Yan, Xiaowei; Zhu, Dongjian; Zhong, Xing; Wang, Sujuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	843 - 844
a	8.5781 ± 0.0017 Å
b	5.3121 ± 0.0011 Å
c	23.578 ± 0.005 Å
α	90°
β	96.68 ± 0.03°
γ	90°
Cell volume	1067.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0592
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
279695 (current)	2022-12-05	cif/ Adding structures of 8106319 via cif-deposit CGI script.	8106319.cif