Crystallography Open Database

Information card for entry 2311144

Preview

Coordinates	2311144.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Methyl-3-phenylisoxazole-4-carboxylic acid
Formula	C11 H9 N O3
Calculated formula	C11 H9 N O3
SMILES	o1nc(c2ccccc2)c(c1C)C(=O)O
Title of publication	5-Methyl-3-phenyl-isoxazole-4-carb-oxy-lic acid.
Authors of publication	Chandra, ?; Srikantamurthy, N.; Vishalakshi, G. J.; Jeyaseelan, S.; Umesha, K. B.; Mahendra, M.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 6
Pages of publication	o897
a	11.953 ± 0.004 Å
b	5.981 ± 0.002 Å
c	14.142 ± 0.005 Å
α	90°
β	105.548 ± 0.006°
γ	90°
Cell volume	974 ± 0.6 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 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 all reflections	0.0416
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
245616 (current)	2019-12-25	cif/ Adding structures of 2311144 via cif-deposit CGI script.	2311144.cif