Crystallography Open Database

Information card for entry 2238723

Preview

Coordinates	2238723.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
Chemical name	4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]-1,2,3-oxadiazol-3-ylium-5-olate
Formula	C13 H12 N2 O5
Calculated formula	C13 H12 N2 O5
SMILES	O=C(C1=N(=NOC1=O)c1ccccc1C(=O)OCC)C
Title of publication	4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
Authors of publication	Grossie, David; Harrison, Leanna; Turnbull, Kenneth
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1662
a	11.353 ± 0.003 Å
b	8.093 ± 0.002 Å
c	14.607 ± 0.004 Å
α	90°
β	112.582 ± 0.004°
γ	90°
Cell volume	1239.2 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0731
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for all reflections	0.1213
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.9597
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238723.cif
91131	2013-12-09	cif/ Adding structures of 2238723 via cif-deposit CGI script.	2238723.cif