Crystallography Open Database

Information card for entry 1519836

1519835 << 1519836 >> 1519837

Preview

Coordinates	1519836.cif

Structure parameters

Formula	C8 H5 N O3
Calculated formula	C8 H5 N O3
SMILES	C(=O)c1cc(c2ccco2)on1
Title of publication	[5-(2-Furyl)isoxazole-3-yl]methylamine
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	371
a	8.1628 ± 0.0003 Å
b	7.9648 ± 0.0003 Å
c	11.0496 ± 0.0004 Å
α	90°
β	95.23 ± 0.002°
γ	90°
Cell volume	715.4 ± 0.05 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	0.043
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	1519836.cif
137138	2015-05-21	cif/ Adding structures of 1519836 via cif-deposit CGI script.	1519836.cif