Crystallography Open Database

Information card for entry 4516481

Preview

Coordinates	4516481.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclo(L-Tyrosine-L-Alanine) hydrate
Formula	C12 H13 N2 O4
Calculated formula	C12 H13 N2 O4
SMILES	[C@@H]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C.O
Title of publication	Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis, Properties, and Structural Studies
Authors of publication	Jeziorna, Agata; Stopczyk, Karolina; Skorupska, Ewa; Luberda-Durnas, Katarzyna; Oszajca, Marcin; Lasocha, Wiesław; Górecki, Marcin; Frelek, Jadwiga; Potrzebowski, Marek J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	5138
a	11.1238 ± 0.0005 Å
b	6.1919 ± 0.0003 Å
c	8.9149 ± 0.0005 Å
α	90°
β	100.563 ± 0.004°
γ	90°
Cell volume	603.63 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0973
Weighted residual factors for all reflections	0.1045
Weighted residual factors for significantly intense reflections	0.1044
Goodness-of-fit parameter for all reflections	4.42
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231335 (current)	2019-11-22	cif/ Adding structures of 4516480, 4516481, 4516482, 4516483 via cif-deposit CGI script.	4516481.cif