Crystallography Open Database

Information card for entry 2238786

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Structure parameters

Chemical name	Ethyl (2<i>E</i>)-2-cyano-3-(4-methoxyphenyl)acrylate
Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
SMILES	CCOC(=O)/C(=C/c1ccc(cc1)OC)C#N
Title of publication	Ethyl (2<i>E</i>)-2-cyano-3-(4-methoxyphenyl)acrylate
Authors of publication	Suchetan, P. A.; Palakshamurthy, B. S.; Mohan, N. R.; Madan Kumar, S.; Lokanath, N. K.; Sreenivasa, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1610
a	8.4889 ± 0.0012 Å
b	8.3552 ± 0.0016 Å
c	17.143 ± 0.003 Å
α	90°
β	91.294 ± 0.011°
γ	90°
Cell volume	1215.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0864
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238786.cif
176798	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.	2238786.cif
91202	2013-12-09	cif/ Adding structures of 2238786 via cif-deposit CGI script.	2238786.cif