Crystallography Open Database

Information card for entry 4516482

Preview

Coordinates	4516482.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclo(L-Tyrosine-D-Alanine) hydrate
Formula	C12 H16 N2 O4
Calculated formula	C12 H16 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	11.6892 ± 0.0013 Å
b	6.1603 ± 0.0007 Å
c	8.8732 ± 0.0012 Å
α	90°
β	106.419 ± 0.006°
γ	90°
Cell volume	612.89 ± 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	0.0872
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections	11.55
Method of determination	powder diffraction
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.	4516482.cif