Crystallography Open Database

Information card for entry 1543684

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Structure parameters

Chemical name	2-Amino-3-methylpyridinium 4-methoxybenzoate
Formula	C14 H16 N2 O3
Calculated formula	C14 H16 N2 O3
SMILES	c1(ccc(cc1)C(=O)[O-])OC.c1ccc(c([nH+]1)N)C
Title of publication	2-Amino-3-methylpyridinium 4-methoxybenzoate
Authors of publication	Sivakumar, P.; Devi, R. Niranjana; Israel, S.; Chakkaravarthi, G.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	7
Pages of publication	x161126
a	12.2526 ± 0.0008 Å
b	6.6872 ± 0.0003 Å
c	16.6376 ± 0.0012 Å
α	90°
β	103.836 ± 0.004°
γ	90°
Cell volume	1323.66 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1069
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
184535 (current)	2016-07-20	cif/ hkl/ Adding structures of 1543684 via cif-deposit CGI script.	1543684.cif 1543684.hkl