Crystallography Open Database

Information card for entry 1566834

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Coordinates	1566834.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-tyrosine
Chemical name	2-amino-3-(4-hydroxyphenyl)propanoic acid
Formula	C9 H11 N O3
Calculated formula	C9 H11 N O3
SMILES	c1(C[C@H]([NH3+])C(=O)[O-])ccc(O)cc1
Title of publication	A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of l-tyrosine
Authors of publication	Smalley, Christopher J. H.; Hoskyns, Harriet E.; Hughes, Colan E.; Johnstone, Duncan N.; Willhammar, Tom; Young, Mark T.; Pickard, Christopher J.; Logsdail, Andrew J.; Midgley, Paul A.; Harris, Kenneth D. M.
Journal of publication	Chemical Science
Year of publication	2022
a	7.6764 ± 0.0006 Å
b	5.887 ± 0.0003 Å
c	9.6143 ± 0.0006 Å
α	90°
β	94.575 ± 0.004°
γ	90°
Cell volume	433.1 ± 0.05 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.1145
Goodness-of-fit parameter for all reflections	1.296
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274605 (current)	2022-04-21	cif/ Adding structures of 1566834 via cif-deposit CGI script.	1566834.cif