Crystallography Open Database

Information card for entry 1519824

1519823 << 1519824 >> 1519825

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Coordinates	1519824.cif

Structure parameters

Formula	C11 H8 O3
Calculated formula	C11 H8 O3
SMILES	c1(ccco1)c1cc(ccc1)C(=O)O
Title of publication	3-(2-Furyl)benzoic acid
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	367
a	22.2448 ± 0.0016 Å
b	5.1191 ± 0.0002 Å
c	15.6074 ± 0.001 Å
α	90°
β	95.838 ± 0.003°
γ	90°
Cell volume	1768.05 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519824.cif
137126	2015-05-21	cif/ Adding structures of 1519824 via cif-deposit CGI script.	1519824.cif