Crystallography Open Database

Information card for entry 2239713

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Structure parameters

Chemical name	8-Fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Formula	C10 H5 F O3
Calculated formula	C10 H5 F O3
SMILES	Fc1cccc2c(=O)c(coc12)C=O
Title of publication	8-Fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Authors of publication	Ishikawa, Yoshinobu
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	7
Pages of publication	o774
a	6.6643 ± 0.0012 Å
b	8.395 ± 0.005 Å
c	14.247 ± 0.004 Å
α	90°
β	97.865 ± 0.016°
γ	90°
Cell volume	789.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181897 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97.	2239713.cif 2239713.hkl
181316	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97.	2239713.cif 2239713.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239713.cif 2239713.hkl
118150	2014-06-26	cif/ hkl/ Adding structures of 2239713 via cif-deposit CGI script.	2239713.cif 2239713.hkl