Crystallography Open Database

Information card for entry 2238885

Preview

Coordinates	2238885.cif
Original IUCr paper	HTML

Structure parameters

Common name	Isovaline monohydrate
Chemical name	2-Azaniumyl-2-methylbutanoate monohydrate
Formula	C5 H13 N O3
Calculated formula	C5 H13 N O3
SMILES	[O-]C(=O)[C@@]([NH3+])(C)CC.O
Title of publication	Isovaline monohydrate
Authors of publication	Butcher, Ray J.; Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1829 - o1830
a	5.9089 ± 0.0005 Å
b	10.4444 ± 0.001 Å
c	11.9274 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	736.1 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.064
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238885.cif
92231	2014-01-12	cif/ Adding structures of 2238885 via cif-deposit CGI script.	2238885.cif