Crystallography Open Database

Information card for entry 2240998

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Structure parameters

Chemical name	2-Phenylethanaminium 3-carboxyprop-2-enoate
Formula	C12 H15 N O4
Calculated formula	C12 H15 N O4
SMILES	c1(ccccc1)CC[NH3+].C(=O)(/C=C/C(=O)[O-])O
Title of publication	Crystal structure of 2-phenylethanaminium 3-carboxyprop-2-enoate
Authors of publication	Sowmya, N. Swarna; Sampathkrishnan, S.; Akilan, R.; Chakkaravarthi, G.; Kumar, R. Mohan
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	9
Pages of publication	o641 - o642
a	9.294 ± 0.0005 Å
b	10.801 ± 0.0007 Å
c	12.747 ± 0.0008 Å
α	81.773 ± 0.004°
β	88.907 ± 0.005°
γ	87.396 ± 0.004°
Cell volume	1265.02 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.1026
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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