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#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005600.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_2005600
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2920
_journal_page_last 	2922
_publ_section_title
;
2,2-Dimethyl-6-nitro-3,4-dihydro-2H-benzo[b]pyran-4-one O-Benzoyloxime
;
_chemical_formula_iupac 	'C18 H16 N2 O5'
_chemical_formula_moiety 	'C9 H5 O, N O2, C2 H6, C7 H5 N O2'
_chemical_formula_sum 	'C18 H16 N2 O5'
_chemical_formula_weight 	340.3
_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 	7.0320(10)
_cell_length_b 	10.667(2)
_cell_length_c 	11.879(2)
_cell_angle_alpha 	102.40(3)
_cell_angle_beta 	102.92(3)
_cell_angle_gamma 	95.16(3)
_cell_volume 	839.3(2)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.347
_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 .4307(6) .7354(3) .7698(3) .054(2)
 C2 .2578(6) .6907(3) .6608(3) .059(2)
 C3 .2778(5) .5633(3) .5850(3) .045(2)
 C4 .3237(5) .3358(3) .5972(3) .052(2)
 C5 .3882(6) .2513(3) .6651(4) .055(2)
 C6 .4775(6) .2916(4) .7842(4) .059(2)
 C7 .5025(6) .4204(4) .8386(3) .056(2)
 C8 .4356(5) .5089(4) .7733(3) .049(2)
 C9 .3485(5) .4678(3) .6516(3) .042(2)
 C10 .6193(6) .7679(4) .7365(4) .075(2)
 C11 .3884(8) .8456(4) .8597(4) .096(2)
 C12 .1011(5) .5796(4) .2959(3) .051(2)
 C13 .0532(5) .6868(4) .2399(3) .050(2)
 C14 -.0258(6) .6526(4) .1182(3) .067(2)
 C15 -.0701(7) .7458(6) .0568(4) .090(3)
 C16 -.0386(7) .8731(6) .1169(5) .091(3)
 C17 .0376(6) .9088(4) .2380(4) .078(2)
 C18 .0838(5) .8147(4) .2995(3) .058(2)
 O1 .4583(4) .6332(2) .8352(2) .061(1)
 O2 .2716(7) .0795(3) .5016(3) .138(2)
 O3 .4050(5) .0370(3) .6661(3) .109(2)
 O4 .1695(3) .6249(2) .4180(2) .054(1)
 O5 .0849(4) .4682(3) .2460(2) .068(1)
 N1 .2352(4) .5235(3) .4715(3) .050(1)
 N2 .3518(6) .1115(3) .6054(4) .082(2)
 H2A .2503 .7541 .6142 .080
 H2B .1390 .6809 .6872 .080
 H4 .2627 .3044 .5137 .080
 H6 .5215 .2296 .8284 .080
 H7 .5655 .4507 .9219 .080
 H10A .6068 .8348 .6938 .080
 H10B .6472 .6915 .6870 .080
 H10C .7250 .7972 .8072 .080
 H11A .3694 .9194 .8264 .080
 H11B .4967 .8693 .9293 .080
 H11C .2707 .8173 .8810 .080
 H14 -.0510 .5625 .0772 .080
 H15 -.1216 .7215 -.0280 .080
 H16 -.0688 .9380 .0733 .080
 H17 .0569 .9985 .2796 .080
 H18 .1378 .8382 .3841 .080