Crystallography Open Database

Information card for entry 1543987

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Structure parameters

Chemical name	2-Amino-3-methylpyridinium 3,4-dimethoxybenzoate
Formula	C15 H18 N2 O4
Calculated formula	C15 H18 N2 O4
SMILES	c1ccc(c([nH+]1)N)C.c1(ccc(c(c1)OC)OC)C(=O)[O-]
Title of publication	2-Amino-3-methylpyridinium 3,4-dimethoxybenzoate
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	8
Pages of publication	x161332
a	11.6972 ± 0.0008 Å
b	6.6637 ± 0.0005 Å
c	19.2325 ± 0.0017 Å
α	90°
β	103 ± 0.002°
γ	90°
Cell volume	1460.7 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
186053 (current)	2016-08-27	cif/ hkl/ Adding structures of 1543987 via cif-deposit CGI script.	1543987.cif 1543987.hkl