Structure of 5-hydroxy-5-phenyl-7-azatricyclo[7.4.0.02,7]trideca-2,9(1), 10,12-tetraen-8-one by the consistent electron density approach.
C18H15NO2, Mr = 277.3, monoclinic, P21/n, a = 7.408 (2), b = 22.311 (7), c = 8.613 (2) A, beta = 103.53 (3) degrees, V = 1384 (1) A3, Z = 4, Dx = 1.33 g cm-3, lambda(Mo K alpha) = 0.71069 A, mu = 0.94 cm-1, F(000) = 594, T = 293 K, 2229 unique diffractometer data, 963 with I greater than 3 sigma(I), R = 0.050. Structure solution was by the consistent electron density approach which combines the concepts of the OMIT map and density modification procedures. The benzolactam portion of the molecule is highly planar; most bond lengths and angles have typical values.
Bhat
T N
TN
Laboratory of Molecular Biology, National Institutes of Health, Bethesda, Maryland 20892.
Ammon
H L
HL
Mazzocchi
P H
PH
Oda
M
M
D001952:Bridged-Ring Compounds; D015394:Molecular Structure; D014961:X-Ray Diffraction / Q000379:methods
D001952:Bridged-Ring Compounds; C063703:5-hydroxy-5-phenyl-7-azatricyclo(7.4.0.0(2,7))trideca-2,9(1),10,12-tetraen-8-one