Crystallography Open Database

Information card for entry 4109502

Preview

Coordinates	4109502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O3
Calculated formula	C11 H14 N2 O3
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	6.433 ± 0.002 Å
b	5.4926 ± 0.0017 Å
c	16.535 ± 0.005 Å
α	90°
β	97.711 ± 0.005°
γ	90°
Cell volume	579 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0674
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109502.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109502.cif
58279	2012-05-28	cif/ Adding structures of 4109502 via cif-deposit CGI script.	4109502.cif