#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003550.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_2003550
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1187
_journal_page_last    	1189
_publ_section_title    	
;
3-Acetylamino-1,4-benzoquinone 4-Oxime
;
_chemical_formula_moiety    	'C8 H8 N2 O3'
_chemical_formula_sum    	'C8 H8 N2 O3'
_chemical_formula_weight    	180.16
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	16.652(3)
_cell_length_b    	12.754(3)
_cell_length_c    	3.841(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	94.39(2)
_cell_angle_gamma    	90.
_cell_volume    	813.4(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.47
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	3
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	0.107
_cell_measurement_temperature    	295
_exptl_crystal_description    	'needle-like'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.16
_exptl_crystal_size_min    	0.12
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Philips PW1100'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1684
_reflns_number_total    	1341
_reflns_number_observed    	548
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.001
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-17
_diffrn_reflns_limit_h_max    	19
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	4
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	300
_diffrn_standards_decay_%    	<3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0560
_refine_ls_wR_factor_obs    	0.0545
_refine_ls_goodness_of_fit_obs    	1.37
_refine_ls_number_reflns    	548
_refine_ls_number_parameters    	79
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	0.02
_refine_diff_density_max    	0.3
_refine_diff_density_min    	0.1
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELX86 (Sheldrick, 1985)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) .1333(2) .6175(3) -.4465(13) .059(3)
    O(2) .0963(2) 1.0774(3) -.0783(13) .058(3)
    O(3) .3630(2) .7528(3) .2234(13) .054(3)
    N(1) .2920(2) .8976(3) .0772(12) .032(3)
    N(2) .1632(3) 1.0167(4) -.0211(15) .041(3)
    C(1) .1524(3) .9219(4) -.1408(15) .030(1)
    C(2) .0788(3) .8823(4) -.3181(18) .041(2)
    C(3) .0734(3) .7819(4) -.4186(17) .040(2)
    C(4) .1406(4) .7099(5) -.3545(18) .040(2)
    C(5) .2142(3) .7503(5) -.1840(16) .037(2)
    C(6) .2212(3) .8508(4) -.0862(16) .030(1)
    C(7) .3572(3) .8484(4) .2245(17) .032(1)
    C(8) .4216(3) .9176(5) .3818(17) .044(2)
    H(1)n .2691 .9560 .0544 ?
    H(2)o .0759 1.1020 .0905 ?
    H(2) .0415 .9298 -.3352 ?
    H(3) .0206 .7631 -.5386 ?
    H(5) .2593 .7060 -.1288 ?
    H(8a) .4521 .8733 .5620 ?
    H(8b) .4581 .9504 .2347 ?
    H(8c) .4032 .9670 .5279 ?