data_2003706
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1304
_journal_page_last    	1306
_publ_section_title    	
;
         5-Nitrofuran-2-aldoxime
;
_chemical_formula_moiety    	'C5 H4 N2 O4 '
_chemical_formula_sum    	'C5 H4 N2 O4 '
_chemical_formula_structural    	'C5 H4 N2 O4 '
_chemical_formula_analytical    	'C5 H4 N2 O4 '
_chemical_formula_weight    	156.10
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x+1/2, -y, z+1/2'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	5.3330(4)
_cell_length_b    	5.6330(6)
_cell_length_c    	21.203(3)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	637.0(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.6278
_cell_measurement_radiation    	'Mo K\a'
_cell_measurement_wavelength    	.71069
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	.71069
_cell_measurement_reflns_used    	50
_cell_measurement_theta_min    	21.50
_cell_measurement_theta_max    	28.44
_exptl_absorpt_coefficient_mu    	.1347
_cell_measurement_temperature    	293
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.10
_exptl_crystal_size_mid    	0.10
_exptl_crystal_size_min    	0.20
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	
;
 Norwich Eaton Pharmaceuticals, Inc. (Norwich, New York)
;
_diffrn_measurement_device    	'STOE STADI-4 four-circle diffractometer  '
_diffrn_measurement_method    	'\w scan                                 '
_diffrn_reflns_number    	3176
_reflns_number_total    	1458
_reflns_number_observed    	1244
_reflns_observed_criterion    	'>2.0sigma(F^2^)'
_diffrn_reflns_av_R_equivalents    	0.0123
_diffrn_reflns_theta_max    	27.50
_diffrn_reflns_limit_h_min    	-6
_diffrn_reflns_limit_h_max    	6
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	7
_diffrn_reflns_limit_l_min    	-27
_diffrn_reflns_limit_l_max    	27
_diffrn_standards_number    	3
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	'<3.0'
_refine_ls_structure_factor_coef    	'Fsqd'
_refine_ls_R_factor_obs    	0.0255
_refine_ls_wR_factor_obs    	0.0685
_refine_ls_wR_factor_all    	0.0719
_refine_ls_goodness_of_fit_obs    	1.101
_refine_ls_goodness_of_fit_all    	1.035
_refine_ls_number_reflns    	1451
_refine_ls_number_parameters    	116
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	
;
calc w = 1/[\s^2^(F~o~^2^)+(0.0497P)^2^]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_shift/esd_max    	0.002
_refine_diff_density_max    	0.189
_refine_diff_density_min    	-0.146
_refine_ls_extinction_method    	'none  '
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
    'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
    'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
    'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O1 .0306(2) .4555(1) .11689(4) .0379(2)
    C2 .1844(2) .2700(2) .10019(5) .0356(3)
    C21 .0793(2) .1147(2) .05255(6) .0428(3)
    N22 .1849(2) -.0599(2) .02526(5) .0462(3)
    O23 .4288(2) -.0945(2) .04624(5) .0555(3)
    C3 .3979(2) .2736(3) .13548(6) .0434(3)
    C4 .3785(2) .4712(2) .17634(6) .0434(4)
    C5 .1566(2) .5710(2) .16251(5) .0351(3)
    N50 .0398(2) .7762(2) .18854(5) .0409(3)
    O501 -.1643(2) .8378(2) .16800(5) .0585(4)
    O502 .1553(2) .8787(2) .23016(5) .0586(3)
    H21 -.089(3) .141(3) .0426(7) .044(4)
    H23 .492(4) -.202(4) .0221(9) .090(7)
    H3 .521(3) .167(3) .1324(8) .061(5)
    H4 .484(3) .525(3) .2071(7) .057(5)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    O1 .0360(4) -.0035(3) -.0047(3) .0352(4) .0036(3) .0425(4)
    C2 .0362(5) -.0016(4) .0019(4) .0318(5) .0013(5) .0389(5)
    C21 .0453(6) -.0040(5) -.0041(5) .0393(6) -.0011(5) .0439(6)
    N22 .0524(6) -.0063(5) -.0005(5) .0402(6) -.0049(5) .0460(5)
    O23 .0550(5) -.0196(5) -.0019(5) .0479(5) .0108(4) .0636(5)
    C3 .0353(5) -.0051(6) -.0016(5) .0446(7) .0067(5) .0503(6)
    C4 .0363(6) -.0070(6) -.0066(5) .0468(7) .0012(5) .0470(6)
    C5 .0362(5) -.0022(4) .0008(4) .0319(5) -.0022(5) .0372(5)
    N50 .0416(5) -.0027(4) .0061(4) .0334(5) -.0002(4) .0476(5)
    O501 .0515(5) -.0055(5) -.0042(5) .0468(6) .0150(4) .0771(7)
    O502 .0589(5) -.0247(5) .0016(5) .0520(6) -.0057(5) .0649(6)