Crystallography Open Database

Information card for entry 8103261

Preview

Coordinates	8103261.cif

Structure parameters

Formula	C6 H14 Cl N O2
Calculated formula	C6 H14 Cl N O2
Title of publication	Refinement of the crystal structure of L-valinemethylester hydrochloride, C6H13NO2 • HCl, at 200 K
Authors of publication	Richard Betz; Thomas Gerber; Henk Schalekamp; Eric Hosten
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	637
a	5.9023 ± 0.0002 Å
b	7.2617 ± 0.0002 Å
c	21.5387 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	923.16 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0271
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8103261.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103261.cif
32603	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103261 via cif-deposit CGI script.	8103261.cif