Crystallography Open Database

Information card for entry 1569406

Preview

Coordinates	1569406.cif
Original IUCr paper	HTML

Structure parameters

Common name	L-Methionyl L-tyrosine monohydrate
Chemical name	L-Methionyl-L-tyrosine monohydrate
Formula	C14 H22 N2 O5 S
Calculated formula	C14 H22 N2 O5 S
SMILES	S(CC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C.O
Title of publication	L-Methionyl-L-tyrosine monohydrate
Authors of publication	Babu, Sainath; Claville, Michelle O.; Fronczek, Frank R.; Uppu, Rao M.
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	6
Pages of publication	x230551
a	5.4826 ± 0.0003 Å
b	12.4971 ± 0.0007 Å
c	23.5451 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1613.23 ± 0.15 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
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	0.0271
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1569406.cif
284743	2023-07-01	cif/ Adding structures of 1569406 via cif-deposit CGI script.	1569406.cif