Crystallography Open Database

Information card for entry 2238877

Preview

Coordinates	2238877.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Methylaspartic acid monohydrate
Formula	C5 H11 N O5
Calculated formula	C5 H11 N O5
SMILES	[O-]C(=O)C([NH3+])(C)CC(=O)O.O
Title of publication	2-Methylaspartic acid monohydrate
Authors of publication	Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1856 - o1857
a	9.969 ± 0.0006 Å
b	12.8677 ± 0.0006 Å
c	5.8409 ± 0.0003 Å
α	90°
β	106.491 ± 0.006°
γ	90°
Cell volume	718.44 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2704
Weighted residual factors for all reflections included in the refinement	0.2787
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	1.54178 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.	2238877.cif
92207	2014-01-12	cif/ Adding structures of 2238877 via cif-deposit CGI script.	2238877.cif