Crystallography Open Database

Information card for entry 7218924

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Structure parameters

Chemical name	(2E)-2-(ethoxycarbonyl)-3-(phenylamino)prop-2-enoic acid
Formula	C12 H13 N O4
Calculated formula	C12 H13 N O4
SMILES	OC(=O)\C(=C/Nc1ccccc1)C(=O)OCC
Title of publication	Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses
Authors of publication	Venkatesan, Perumal; Thamotharan, Subbiah; Kumar, Rajendran Ganesh; Ilangovan, Andivelu
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	904
a	7.0418 ± 0.0013 Å
b	7.5275 ± 0.0014 Å
c	11.444 ± 0.002 Å
α	84.212 ± 0.009°
β	75.935 ± 0.009°
γ	82.835 ± 0.009°
Cell volume	582.26 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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