Crystallography Open Database

Information card for entry 1543868

Preview

Coordinates	1543868.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-norleucine
Chemical name	S-2-aminohexanoic acid
Formula	C6 H13 N O2
Calculated formula	C6 H13 N O2
SMILES	[O-]C(=O)[C@@H]([NH3+])CCCC
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	9.5327 ± 0.0007 Å
b	5.2545 ± 0.0004 Å
c	14.959 ± 0.001 Å
α	90°
β	97.628 ± 0.002°
γ	90°
Cell volume	742.66 ± 0.09 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
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.	1543868.cif