Crystallography Open Database

Information card for entry 2105645

Preview

Coordinates	2105645.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Glycyl-L-serine
Formula	C5 H10 N2 O4
Calculated formula	C5 H10 N2 O4
SMILES	O=C(N[C@@H](CO)C(=O)[O-])C[NH3+]
Title of publication	What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal
Authors of publication	Görbitz, Carl Henrik
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	1090 - 1098
a	7.275 ± 0.002 Å
b	9.097 ± 0.003 Å
c	10.507 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	695.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0471
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105645.cif
90941	2013-11-21	cif/ Adding structures of 2105645, 2105646, 2105647, 2105648, 2105649, 2105650, 2105651 via cif-deposit CGI script.	2105645.cif