Crystallography Open Database

Information card for entry 4516480

Preview

Coordinates	4516480.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclo(L-Tyrosine-D-Alanine) hydrate
Formula	C12 H13 N2 O4
Calculated formula	C12 H13 N2 O4
SMILES	Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H](NC1=O)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	11.6891 ± 0.0013 Å
b	6.1604 ± 0.0007 Å
c	8.8738 ± 0.0012 Å
α	90°
β	106.424 ± 0.006°
γ	90°
Cell volume	612.92 ± 0.13 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	0.1098
Residual factor for significantly intense reflections	0.1094
Weighted residual factors for all reflections	0.1365
Weighted residual factors for significantly intense reflections	0.1365
Goodness-of-fit parameter for all reflections	10.38
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.	4516480.cif