#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2005067
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_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    	'C11 H11 N3 O3'
_chemical_formula_weight    	233.23
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	12.299(2)
_cell_length_b    	8.046(2)
_cell_length_c    	11.563(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.83(3)
_cell_angle_gamma    	90.
_cell_volume    	1144.1(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.354
_exptl_crystal_density_meas    	1.40
_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 1.14314(13) 0.3797(3) 0.4787(2) 0.1045(6)
O2 1 1.13408(14) 0.3013(3) 0.6554(2) 0.1052(6)
O3 1 0.51503(10) 0.1041(2) 0.11819(10) 0.0688(4)
N1 1 0.84297(10) 0.1669(2) 0.45103(10) 0.0557(3)
N2 1 0.93710(11) 0.1546(2) 0.61565(11) 0.0608(4)
N3 1 1.09668(12) 0.3102(2) 0.55785(15) 0.0707(4)
C1 1 0.84631(13) 0.1111(2) 0.56381(13) 0.0571(4)
C2 1 0.99299(11) 0.2388(2) 0.53389(13) 0.0578(4)
C3 1 0.93842(12) 0.2479(2) 0.43074(14) 0.0608(4)
C4 1 0.75565(12) 0.1476(2) 0.36824(12) 0.0535(3)
C5 1 0.77232(12) 0.0586(2) 0.26773(13) 0.0581(4)
C6 1 0.68937(13) 0.0464(2) 0.18695(13) 0.0605(4)
C7 1 0.58958(12) 0.1222(2) 0.20567(12) 0.0541(3)
C8 1 0.57282(12) 0.2099(2) 0.30668(13) 0.0604(4)
C9 1 0.65666(13) 0.2233(2) 0.38762(13) 0.0619(4)
C10 1 0.7580(2) 0.0118(3) 0.6157(2) 0.0752(5)
C11 1 0.4145(2) 0.1892(4) 0.1276(2) 0.0849(6)
H3 1 0.9567(19) 0.3023(29) 0.3532(21) 0.075(5)
H5 1 0.8398(17) 0.0103(25) 0.2528(16) 0.059(4)
H6 1 0.7012(18) -0.0175(31) 0.1128(22) 0.078(6)
H8 1 0.4990(20) 0.2636(28) 0.3174(19) 0.073(5)
H9 1 0.6454(19) 0.2913(30) 0.4605(21) 0.077(6)
H10A 1 0.6903(40) 0.0729(62) 0.6053(42) 0.135(13)
H10B 1 0.7932(54) -0.0660(85) 0.6695(62) 0.177(18)
H10C 1 0.7212(34) -0.0472(51) 0.5530(39) 0.123(11)
H11A 1 0.3736(30) 0.1544(43) 0.0618(33) 0.110(9)
H11B 1 0.4229(35) 0.3090(63) 0.1391(39) 0.134(12)
H11C 1 0.3691(31) 0.1474(44) 0.1995(36) 0.113(10)