Crystallography Open Database

Information card for entry 1516016

Preview

Coordinates	1516016.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	L-cysteine ethyl ester hydrochloride
Formula	C5 H12 Cl N O2 S
Calculated formula	C5 H12 Cl N O2 S
SMILES	C(=O)([C@H](CS)[NH3+])OCC.[Cl-]
Title of publication	Vibrational and structural behavior of (L)-cysteine ethyl ester hydrochloride in the solid state and in aqueous solution.
Authors of publication	Defonsi Lestard, M. E.; Díaz, S B; Puiatti, M.; Echeverría, G A; Piro, O. E.; Pierini, A. B.; Ben Altabef, A.; Tuttolomondo, M. E.
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	51
Pages of publication	14243 - 14252
a	5.1687 ± 0.0006 Å
b	8.202 ± 0.001 Å
c	21.516 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	912.14 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516016.cif
174925	2016-01-24	cif/1/51/ (antanas@kurmis) Updating author list for the entry 1516016.	1516016.cif
113220	2014-05-08	cif/ Adding structures of 1516016 via cif-deposit CGI script.	1516016.cif