5-Nitrofuran-2-aldoxime
Olszak, T. A.; Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 51 (1995) 1304–1306; doi:10.1107/S0108270194008425

data_2003706
_publ_section_title
;
 5-Nitrofuran-2-aldoxime
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1304
_journal_page_last               1306
_journal_paper_doi               10.1107/S0108270194008425
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
 Norwich Eaton Pharmaceuticals, Inc. (Norwich, New York)
;
_chemical_formula_analytical     'C5 H4 N2 O4 '
_chemical_formula_moiety         'C5 H4 N2 O4 '
_chemical_formula_structural     'C5 H4 N2 O4 '
_chemical_formula_sum            'C5 H4 N2 O4'
_chemical_formula_weight         156.10
_chemical_name_systematic
;
5-nitro-2-aldoxime
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3330(4)
_cell_length_b                   5.6330(6)
_cell_length_c                   21.203(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      21.50
_cell_measurement_wavelength     .71069
_cell_volume                     636.95(12)
_computing_cell_refinement       'DIF4,  (STOE & CIE, 1992a)'
_computing_data_collection       'DIF4,  (STOE & CIE, 1992a)'
_computing_data_reduction        'REDU4, (STOE & CIE, 1992b)'
_computing_molecular_graphics    'ORTEX2.1 (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE STADI-4 four-circle diffractometer  '
_diffrn_measurement_method       '\w scan                                 '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3176
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .1347
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6278
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     'none  '
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_obs          0.0255
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_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_wR_factor_all         0.0719
_refine_ls_wR_factor_obs         0.0685
_reflns_number_observed          1244
_reflns_number_total             1458
_reflns_observed_criterion       >2.0sigma(F^2^)
_cod_data_source_file            na1116.cif
_cod_data_source_block           Y
_cod_original_cell_volume        637.00(10)
_cod_original_sg_symbol_H-M      'P  21 21 21   '
_cod_original_formula_sum        'C5 H4 N2 O4 '
_cod_database_code               2003706