Crystallography Open Database

Information card for entry 2019276

2019275 << 2019276 >> 2019277

Preview

Coordinates	2019276.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Ethyl-3-hydroxy-6-methylpyridinium hydrogen <i>N</i>-acetyl-<i>L</i>-glutamate
Formula	C15 H22 N2 O6
Calculated formula	C15 H22 N2 O6
SMILES	[nH+]1c(c(ccc1C)O)CC.[C@@H](NC(=O)C)(C(=O)[O-])CCC(=O)O
Title of publication	Two polymorphs of 2-ethyl-3-hydroxy-6-methylpyridinium hydrogen <i>N</i>-acetyl-<small>L</small>-glutamate from powder diffraction data
Authors of publication	Chernyshev, Vladimir V.; Efimov, Sergey Y.; Paseshnichenko, Ksenia A.; Shiryaev, Andrey A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1549 - 1552
a	12.7258 ± 0.0014 Å
b	14.4642 ± 0.0016 Å
c	4.4683 ± 0.0011 Å
α	90°
β	92.528 ± 0.017°
γ	90°
Cell volume	821.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Goodness-of-fit parameter for all reflections	1.0112
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019276.cif
92074	2014-01-12	cif/ Adding structures of 2019276, 2019277 via cif-deposit CGI script.	2019276.cif