Crystallography Open Database

Information card for entry 8102882

Preview

Coordinates	8102882.cif
External links	ChemSpider

Structure parameters

Chemical name	3-(4-fluorophenyl)-4-hydroxyfuran-2(5<i>H</i>)-one
Formula	C10 H7 F O3
Calculated formula	C10 H7 F O3
SMILES	c1(ccc(cc1)F)C1=C(COC1=O)O
Title of publication	Crystal structure of 3-(4-fluorophenyl)-4-hydroxyfuran-2(5H)-one, C10H7FO3
Authors of publication	Zhu-Ping Xiao; Jian Zhu; Wang Jiang; Gong-Xing Li; Xu-Dong Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	4
Pages of publication	797
a	7.5843 ± 0.0016 Å
b	8.8626 ± 0.0019 Å
c	12.707 ± 0.003 Å
α	90°
β	90.644 ± 0.01°
γ	90°
Cell volume	854.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0462
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102882.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102882.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102882.cif
13621	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102882 via cif-deposit CGI script.	8102882.cif