Crystallography Open Database

Information card for entry 2023161

2023160 << 2023161 >> 2023162

Preview

Coordinates	2023161.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>L</i>-Glycyl-<i>L</i>-methionine
Formula	C7 H14 N2 O3 S
Calculated formula	C7 H14 N2 O3 S
SMILES	S(CC[C@H](NC(=O)C[NH3+])C(=O)[O-])C
Title of publication	Crystal structures of the isomeric dipeptides l-glycyl-l-me-thio-nine and l-me-thionyl-l-glycine.
Authors of publication	Babu, Sainath; Fronczek, Frank R.; Uppu, Rao M.; Claville, Michelle O.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	725 - 728
a	6.2517 ± 0.0002 Å
b	5.4935 ± 0.0002 Å
c	14.5686 ± 0.0006 Å
α	90°
β	91.147 ± 0.004°
γ	90°
Cell volume	500.24 ± 0.03 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
294001 (current)	2024-08-07	cif/ Updating files of 2023161, 2023162 Original log message: Adding full bibliography for 2023161--2023162.cif.	2023161.cif
292418	2024-06-15	cif/ Adding structures of 2023161, 2023162 via cif-deposit CGI script.	2023161.cif