
TY  - JOUR
A1  - Kennard, CHL 
A1  - Matsuura, Y 
A1  - Tanaka, N 
A1  - Kakudo, M 
T1  - Crystal Structure of N-Acetylkynurenine
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1979
VL  - 32
IS  - 4
SP  - 911
EP  - 915
KW  - 
UR  - https://doi.org/10.1071/CH9790911 
N2  - The crystal structure of N-acetylkynurenine [o-NH2C6H4COCH2CH(COOH)NHCOCH3] was determined by direct methods. The crystals are monoclinic, a 11.200(2), b 9.708(1), c 11.451(1) Å,&#946; 90.16(2)º, space group P21, with Z 4. The structure was refined by least squares to R 0.033 with 1909 unique reflections, collected on an automated four-circle diffractometer. The structure is similar to the related L-trytophan hydrochloride. The two molecules in the asymmetric unit (A,B) are generally similar structurally but differ slightly in the conformation of the N-acetyl chain which has dihedral angles with the plane of the benzene ring of 78.0º (A) and 81.5º (B). Torsion angles about the C(&#945;)-C(&#946;) bond between C(&#947;) and both the carboxyl and the amino groups make them mutually gauche. There is an extensive hydrogen-bonding system between the two distinct molecules and between similar molecules either to form a dimer or a linear polymer. 
ER  -

