Refinement of the crystal structure of 1-chloromethy l- nitrobenzene, C7H6ClNO2, at 200 K

Richard Betz, Michael Britten-Kelly, Cedric McCleland, Eric Hosten
2011 Zeitschrift für Kristallographie - New Crystal Structures  
C 7 H 6 ClNO 2 ,orthorhombic, P2 1 2 1 2 1 (no. 19), a =4.745 (2) Source of material Thec ompoundw as obtained upon photodecarboxylation of 4nitro-phenylacetic acid in thepresence of tert-butylhypochlorite and iodine according to apublished procedure [1]. Experimental details Carbon-boundHatoms were placed in calculated positions with d(C-H)=0.99Åfor themethylene groupand d(C-H)=0.95Å foraromaticcarbonatoms andwereincludedinthe refinement in the riding model approximation with U(H) =1 .2 U eq
more » ... h U(H) =1 .2 U eq (C). The Flack parameter is -0.03(9).
doi:10.1524/ncrs.2011.0261 fatcat:kcspoktwvjcg7kdtesbvkqctxy