data_2004970
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1491
_journal_page_last    	1493
_publ_section_title    	
;
7-Methoxyvasicinone
;
_chemical_formula_moiety    	'C12 H14 N2 O4'
_chemical_formula_sum    	'C12 H14 N2 O4'
_chemical_formula_weight    	250.3
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,y,1/2-z'
'x,1/2-y,1/2+z'
'1/2-x,1/2+y,z'
'-x,-y,-z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	7.630(1)
_cell_length_b    	35.156(5)
_cell_length_c    	8.505(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2281.4
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.457
_exptl_crystal_density_meas    	1.449
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 -0.1567(7) 0.6637(1) -0.1388(5) 0.0445(15)
C2 -0.2734(7) 0.6964(1) -0.0797(5) 0.0474(16)
C3 -0.2135(5) 0.7039(1) 0.0872(5) 0.0351(12)
O3 -0.0721(4) 0.7304(1) 0.0978(4) 0.0487(10)
C3a -0.1423(5) 0.6660(1) 0.1384(4) 0.0298(11)
N4 -0.1164(4) 0.6552(1) 0.2813(3) 0.0322(9)
C4a -0.0436(5) 0.6189(1) 0.3002(4) 0.0303(11)
C5 -0.0192(6) 0.6047(1) 0.4527(4) 0.0366(13)
C6 0.0512(6) 0.5694(1) 0.4751(4) 0.0380(14)
C7 0.1003(5) 0.5469(1) 0.3476(5) 0.0356(13)
O7 0.1676(4) 0.5123(1) 0.3860(3) 0.0471(10)
C8 0.0764(5) 0.5598(1) 0.1968(4) 0.0337(12)
C8a 0.0047(5) 0.5959(1) 0.1726(4) 0.0315(12)
C9 -0.0244(5) 0.6097(1) 0.0123(4) 0.0344(12)
O9 0.0143(4) 0.5929(1) -0.1093(3) 0.0523(11)
N10 -0.1050(4) 0.6449(1) 0.0071(3) 0.0332(10)
C11 0.2168(7) 0.4874(1) 0.2597(6) 0.0456(14)
O1W -0.2436(5) 0.7047(1) 0.5193(4) 0.0478(11)
H11 -0.213(6) 0.645(1) -0.207(5) 0.048(12)
H12 -0.054(6) 0.672(1) -0.193(5) 0.044(12)
H21 -0.257(6) 0.718(1) -0.145(5) 0.055(14)
H22 -0.407(9) 0.692(2) -0.083(7) 0.090(19)
H3 -0.310(5) 0.714(1) 0.163(4) 0.031(10)
H30 -0.136(10) 0.755(2) 0.065(8) 0.133(27)
H5 -0.054(6) 0.622(1) 0.538(5) 0.050(12)
H6 0.070(5) 0.561(1) 0.584(5) 0.032(10)
H8 0.109(6) 0.545(1) 0.106(5) 0.05
H111 0.312(6) 0.501(1) 0.188(5) 0.059(14)
H112 0.268(6) 0.464(1) 0.314(5) 0.058(13)
H113 0.109(6) 0.480(1) 0.181(5) 0.059(13)
H10W -0.346(9) 0.715(2) 0.474(7) 0.098(22)
H20W -0.208(8) 0.690(2) 0.452(7) 0.092(23)