(E)-1-Phenyl-ethanone semicarbazone.

ABSTRACT: In the title compound, C(9)H(11)N(3)O, the benzene ring is disordered over two positions with refined occupancies of 0.922?(5) and 0.078?(5). The program PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155] recommends the solution in the space group C2/m with a = 7.3050?(3), b = 6.6745?(2), c = 18.3853?(6)?Å and ? = 96.986?(2)°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P2(1)/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046?(1)?Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61?(8) and 39.1?(9)° with the benzene ring of the major and minor components, respectively. In the crystal structure, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak inter-molucular C-H?? inter-actions.

SUBMITTER: Fun HK 

PROVIDER: S-EPMC2977181 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature