Crystallography Open Database

Information card for entry 1543863

Preview

Coordinates	1543863.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-norvaline
Chemical name	S-2-aminopentanoic acid
Formula	C5 H11 N O2
Calculated formula	C5 H11 N O2
SMILES	[O-]C(=O)[C@@H]([NH3+])CCC
Title of publication	An exceptional series of phase transitions in hydrophobic amino acids with linear side chains
Authors of publication	Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	5
a	9.604 ± 0.003 Å
b	5.1222 ± 0.0016 Å
c	13.352 ± 0.004 Å
α	90°
β	97.137 ± 0.007°
γ	90°
Cell volume	651.7 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185715 (current)	2016-08-10	cif/ Adding structures of 1543858, 1543859, 1543860, 1543861, 1543862, 1543863, 1543864, 1543865, 1543866, 1543867, 1543868, 1543869, 1543870, 1543871, 1543872, 1543873, 1543874 via cif-deposit CGI script.	1543863.cif