Crystallography Open Database

Information card for entry 2311686

Preview

Coordinates	2311686.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	L-valine
Formula	C5 H11 N O2
Calculated formula	C5 H11 N O2
SMILES	[O-]C(=O)[C@@H]([NH3+])C(C)C
Title of publication	Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.
Authors of publication	Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2016
Journal volume	72
Journal issue	Pt 1
Pages of publication	160 - 163
a	9.6697 ± 0.0016 Å
b	5.2749 ± 0.0009 Å
c	12.063 ± 0.002 Å
α	90°
β	90.803 ± 0.014°
γ	90°
Cell volume	615.23 ± 0.18 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0912
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	0.783
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
246083 (current)	2019-12-26	cif/ Adding structures of 2311686, 2311687, 2311688 via cif-deposit CGI script.	2311686.cif