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#$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005682.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_2005682
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2880
_journal_page_last 	2882
_publ_section_title
;
3-(4-Nitrobenzyloximino)hexahydroazepin-2-one
;
_chemical_formula_iupac 	'C13 H15 N3 O4'
_chemical_formula_sum 	'C13 H15 N3 O4'
_chemical_formula_weight 	277.28
_symmetry_cell_setting 	'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_symmetry_space_group_name_H-M 	'C 2/c'
_cell_length_a 	21.141(5)
_cell_length_b 	9.610(3)
_cell_length_c 	13.980(4)
_cell_angle_alpha 	90.00
_cell_angle_beta 	107.33(8)
_cell_angle_gamma 	90.00
_cell_volume 	2711.3(13)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.359
_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 -0.1296(2) -0.0324(4) 0.3175(3) 0.0834(12)
 O2 1 -0.1035(2) 0.1815(5) 0.3265(4) 0.0940(13)
 O3 1 0.2229(2) 0.0128(4) 0.4318(3) 0.0721(10)
 O4 1 0.4306(2) 0.0298(4) 0.5503(3) 0.0695(10)
 N1 1 -0.0881(2) 0.0613(6) 0.3355(3) 0.0661(12)
 N2 1 0.2906(2) -0.0249(4) 0.4644(3) 0.0617(12)
 N3 1 0.4237(2) 0.0182(4) 0.3871(3) 0.0675(12)
 H3 1 0.4662(2) 0.0197(4) 0.4017(3) 0.069(4)
 C1 1 -0.0175(2) 0.0228(5) 0.3681(3) 0.0503(11)
 C2 1 0.0002(2) -0.1129(5) 0.3859(4) 0.0572(13)
 H2 1 -0.0321(2) -0.1814(5) 0.3773(4) 0.069(4)
 C3 1 0.0657(2) -0.1476(5) 0.4167(3) 0.0559(12)
 H3A 1 0.0780(2) -0.2405(5) 0.4279(3) 0.069(4)
 C4 1 0.1145(2) -0.0450(5) 0.4316(3) 0.0496(12)
 C5 1 0.0952(3) 0.0907(5) 0.4121(4) 0.0613(14)
 H5 1 0.1272(3) 0.1598(5) 0.4199(4) 0.069(4)
 C6 1 0.0291(3) 0.1265(5) 0.3810(3) 0.0573(13)
 H6 1 0.0163(3) 0.2190(5) 0.3689(3) 0.069(4)
 C7 1 0.1859(2) -0.0846(6) 0.4697(4) 0.0651(15)
 H7A 1 0.2005(2) -0.0833(6) 0.5424(4) 0.069(4)
 H7B 1 0.1923(2) -0.1777(6) 0.4475(4) 0.069(4)
 C8 1 0.3252(2) 0.0633(5) 0.4322(3) 0.0573(13)
 C9 1 0.3983(2) 0.0329(5) 0.4619(4) 0.0546(13)
 C10 1 0.3863(3) -0.0005(7) 0.2816(4) 0.085(2)
 H10A 1 0.3550(3) -0.0759(7) 0.2770(4) 0.069(4)
 H10B 1 0.4169(3) -0.0294(7) 0.2458(4) 0.069(4)
 C11 1 0.3494(3) 0.1221(7) 0.2298(4) 0.076(2)
 H11A 1 0.3373(3) 0.1058(7) 0.1581(4) 0.069(4)
 H11B 1 0.3787(3) 0.2020(7) 0.2444(4) 0.069(4)
 C12 1 0.2868(2) 0.1581(6) 0.2573(4) 0.0706(15)
 H12A 1 0.2558(2) 0.0812(6) 0.2386(4) 0.069(4)
 H12B 1 0.2661(2) 0.2391(6) 0.2192(4) 0.069(4)
 C13 1 0.3004(3) 0.1883(5) 0.3688(4) 0.0682(14)
 H13A 1 0.3331(3) 0.2621(5) 0.3883(4) 0.069(4)
 H13B 1 0.2600(3) 0.2206(5) 0.3807(4) 0.069(4)