Crystallography Open Database

Information card for entry 2311133

Preview

Coordinates	2311133.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxylic acid
Formula	C12 H11 N O4
Calculated formula	C12 H11 N O4
SMILES	O(C)c1ccc(cc1)c1noc(C)c1C(=O)O
Title of publication	3-(4-Meth-oxy-phen-yl)-5-methylisoxazole-4-carb-oxy-lic acid.
Authors of publication	Chandra, ?; Raghu, K.; Srikantamurthy, N.; Umesha, K. B.; Palani, K.; Mahendra, M.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 3
Pages of publication	o388
a	6.4147 ± 0.0002 Å
b	14.6321 ± 0.0006 Å
c	11.9911 ± 0.0005 Å
α	90°
β	97.22 ± 0.002°
γ	90°
Cell volume	1116.57 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0626
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
245605 (current)	2019-12-25	cif/ Adding structures of 2311133 via cif-deposit CGI script.	2311133.cif