Crystallography Open Database

Information card for entry 4109503

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Structure parameters

Formula	C18 H20 N2 O4
Calculated formula	C18 H20 N2 O4
SMILES	[C@H](Cc1ccccc1)(C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)[O-])[NH3+]
Title of publication	A Solid State 13C NMR, Crystallographic, and Quantum Chemical Investigation of Phenylalanine and Tyrosine Residues in Dipeptides and Proteins
Authors of publication	Dushyant Mukkamala; Yong Zhang; Eric Oldfield
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7385 - 7392
a	5.4527 ± 0.0009 Å
b	12.754 ± 0.002 Å
c	23.021 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1601 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0981
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109503.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109503.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109503.cif
58280	2012-05-28	cif/ Adding structures of 4109503 via cif-deposit CGI script.	4109503.cif