Crystallography Open Database

Information card for entry 1519825

1519824 << 1519825 >> 1519826

Preview

Coordinates	1519825.cif

Structure parameters

Formula	C5 H5 N O3
Calculated formula	C5 H5 N O3
SMILES	C(=O)(c1cc(C)no1)O
Title of publication	3-Methylisoxazole-5-carboxylic acid
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	370
a	6.2391 ± 0.0002 Å
b	13.8231 ± 0.0005 Å
c	6.4019 ± 0.0002 Å
α	90°
β	96.887 ± 0.002°
γ	90°
Cell volume	548.14 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0461
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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.	1519825.cif
137127	2015-05-21	cif/ Adding structures of 1519825 via cif-deposit CGI script.	1519825.cif