#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003630.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003630 loop_ _publ_author_name 'Stash, A. I.' 'Zavodnik, V. E.' 'Belsky, V. K.' _publ_section_title ; A Z Isomer of 5-Nitrofuran-2-aldoxime ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1303 _journal_page_last 1304 _journal_paper_doi 10.1107/S0108270194011042 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C5 H4 N2 O4' _chemical_formula_weight 156.1 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source 'SHELXL-93 (Sheldrick, 1995)' _cell_angle_alpha 90 _cell_angle_beta 94.74(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.466(3) _cell_length_b 4.634(2) _cell_length_c 10.755(5) _cell_measurement_reflns_used 12 _cell_measurement_temperature 293 _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 10 _cell_volume 321.2(3) _diffrn_measurement_device 'Syntex P\=1' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1149 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.134 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.61 _exptl_crystal_description prism _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.12 _refine_diff_density_min -0.14 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.13 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 115 _refine_ls_number_reflns 567 _refine_ls_R_factor_obs 0.030 _refine_ls_shift/esd_max 0.03 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~^2^) + 0.0425F~o~^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.080 _reflns_number_observed 567 _reflns_number_total 1089 _reflns_observed_criterion I>=3\s(I) _cod_data_source_file as1123.cif _cod_data_source_block as1123a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) + 0.0425F~o~^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~^2^) + 0.0425F~o~^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 321.2(5) _cod_original_sg_symbol_Hall 'P 2y1' _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2003630 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 .8168(2) .4839 .2696(2) .038(1) O2 .8653(4) -.0586(8) .0535(2) .064(1) O3 1.0886(3) .1174(8) .1948(2) .063(1) O4 .7920(3) 1.1446(8) .5261(2) .045(1) N1 .9158(4) .1098(9) .1390(2) .045(1) N2 .8180(3) .9223(8) .4431(2) .037(1) C1 .6377(4) .6235(10) .2922(2) .038(1) C2 .4776(4) .5279(9) .2132(3) .046(1) C3 .5575(4) .3163(10) .1381(3) .046(1) C4 .7612(4) .2999(9) .1757(2) .039(1) C5 .6468(4) .8476(9) .3854(3) .039(1) H2 .3385(52) .5946(96) .2087(30) .054(9) H3 .4831(44) .2119(90) .0802(27) .045(8) H5 .5335(46) .9416(99) .4016(25) .043(8) H4 .9207(68) 1.2391(143) .5531(40) .096(14) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C4 O1 C1 104.8(2) yes O3 N1 O2 124.0(3) yes O3 N1 C4 118.9(3) yes O2 N1 C4 117.0(2) yes C5 N2 O4 111.8(2) yes C2 C1 O1 110.4(3) yes C2 C1 C5 130.9(3) yes O1 C1 C5 118.6(2) yes C1 C2 C3 106.9(3) yes C4 C3 C2 105.4(3) yes O1 C4 C3 112.5(3) yes O1 C4 N1 116.9(2) yes C3 C4 N1 130.4(3) yes N2 C5 C1 121.3(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 1.347(4) yes O1 C1 1.366(4) yes O2 N1 1.230(4) yes O3 N1 1.224(3) yes O4 N2 1.382(3) yes N1 C4 1.413(4) yes N2 C5 1.272(3) yes C1 C2 1.358(4) yes C1 C5 1.441(5) yes C2 C3 1.397(5) yes C3 C4 1.348(4) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 6478035