data_2005068
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	1784
_journal_page_last    	1787
_publ_section_title    	
;
1-(p-Methoxyphenyl)-2-methyl-4-nitroimidazole and
1-(p-Acetylphenyl)-2-methyl-4-nitroimidazole
;
_chemical_formula_sum    	'C12 H11 N3 O3'
_chemical_formula_weight    	245.24
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.4930(10)
_cell_length_b    	8.217(2)
_cell_length_c    	10.332(2)
_cell_angle_alpha    	90.46(2)
_cell_angle_beta    	105.24(2)
_cell_angle_gamma    	110.59(2)
_cell_volume    	571.0(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.426
_exptl_crystal_density_meas    	1.4
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1 0.5960(3) -0.2303(3) 0.3401(2) 0.0595(6)
O2 1 0.4104(3) -0.3140(3) 0.4735(2) 0.0694(7)
O4 1 0.2533(3) 0.7331(3) -0.1047(2) 0.0640(6)
N1 1 0.2862(3) 0.0915(3) 0.2284(2) 0.0428(6)
N2 1 0.2342(3) -0.0779(3) 0.3919(2) 0.0470(6)
N3 1 0.4643(3) -0.2233(3) 0.3873(2) 0.0482(6)
C1 1 0.1851(4) 0.0425(3) 0.3250(2) 0.0439(6)
C2 1 0.3699(3) -0.1032(3) 0.3379(2) 0.0417(6)
C3 1 0.4055(4) -0.0039(3) 0.2371(2) 0.0457(7)
H3 1 0.4939(27) -0.0010(3) 0.1839(16) 0.055
C4 1 0.2670(3) 0.2144(3) 0.1324(2) 0.0419(6)
C5 1 0.2885(4) 0.3811(3) 0.1769(3) 0.0512(7)
H5 1 0.3170(10) 0.4158(12) 0.2719(32) 0.061
C6 1 0.2687(4) 0.4975(4) 0.0835(3) 0.0503(7)
H6 1 0.2826(6) 0.6177(38) 0.1145(10) 0.060
C7 1 0.2299(3) 0.4494(3) -0.0527(2) 0.0436(6)
C8 1 0.2114(4) 0.2816(3) -0.0949(3) 0.0480(7)
H8 1 0.1857(9) 0.2471(11) -0.1898(30) 0.058
C9 1 0.2294(4) 0.1635(4) -0.0023(3) 0.0470(7)
H9 1 0.2163(6) 0.0517(37) -0.0306(10) 0.056
C10 1 0.0423(4) 0.1177(4) 0.3480(3) 0.0593(8)
H10A 1 -0.0239(14) 0.1464(7) 0.2653(16) 0.089
H10B 1 0.1112(13) 0.2198(20) 0.4100(12) 0.089
H10C 1 -0.0518(19) 0.0350(16) 0.3833(7) 0.089
C12 1 0.2179(4) 0.5830(4) -0.1489(3) 0.0491(7)
C13 1 0.1649(5) 0.5318(4) -0.2971(3) 0.0630(8)
H13A 1 0.0276(27) 0.4466(17) -0.3284(7) 0.095
H13B 1 0.2562(18) 0.4789(11) -0.3154(5) 0.095
H13C 1 0.1760(5) 0.6362(20) -0.3452(10) 0.095