#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002008.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_2002008 loop_ _publ_author_name 'Boys, D.' 'Manr\'iquez, V.' 'Cassels, B. K.' _publ_section_title ; Structure of (E)-1-(4-methoxyphenyl)-2-nitropropene ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 387 _journal_page_last 388 _journal_paper_doi 10.1107/S0108270192009193 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C10 H11 N O3' _chemical_formula_weight 193.2 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.3870(10) _cell_length_b 10.719(2) _cell_length_c 12.325(2) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293 _cell_measurement_theta_max 11.0 _cell_measurement_theta_min 3.3 _cell_volume 975.9(3) _computing_structure_refinement 'Please specify (reference)' _computing_structure_solution 'Please specify (reference)' _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method 2\q-\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0172 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2064 _diffrn_reflns_theta_max 'Please give' _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.9543 _exptl_absorpt_correction_type Empirical? _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.315 _exptl_crystal_description Parallelepiped _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.34 _refine_diff_density_max 0.11 _refine_diff_density_min -0.19 _refine_ls_goodness_of_fit_obs 0.99 _refine_ls_hydrogen_treatment ; Riding model, C-H 0.96 \%A, free isotropic U; methyl H atoms located from \DF map, refined isotropically ; _refine_ls_number_parameters 156 _refine_ls_R_factor_obs 0.039 _refine_ls_shift/esd_max 0.030 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = [\s^2^(F)+0.0024F^2^]^-1^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.055 _reflns_number_observed 879 _reflns_number_total 1027 _reflns_observed_criterion F>3\s(F) _cod_data_source_file cd1007.cif _cod_data_source_block cd1007_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0024F^2^]^-1^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = [\s^2^(F)+0.0024F^2^]^-1^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'C10 H11 N1 O3' _cod_database_code 2002008 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(1) .1550(4) .3321(3) 1.2706(2) .0790(10) O(1) .1926(5) .2342(3) 1.3158(2) .1200(10) O(2) .1345(5) .4289(3) 1.3207(2) .1130(10) O(3) .1242(3) .1017(2) .65750(10) .0780(10) C(1) .1490(4) .2024(2) .9839(2) .0530(10) C(2) .1054(4) .0821(3) .9500(2) .0620(10) C(3) .0960(3) .0509(3) .8412(2) .0640(10) C(4) .1345(3) .1411(3) .7635(2) .0590(10) C(5) .1793(3) .2603(2) .7943(2) .0610(10) C(6) .1863(3) .2902(2) .9041(2) .0580(10) C(7) .1581(3) .2271(3) 1.1009(2) .0590(10) C(8) .1383(3) .3352(3) 1.1515(2) .0600(10) C(9) .0907(5) .4600(3) 1.1072(3) .0770(10) C(10) .1574(6) .1915(3) .5759(2) .0850(10) H(2) .0823 .0190 1.0035 ? H(3) .0631 -.0320 .8195 ? H(5) .2057 .3226 .7406 ? H(6) .2190 .3735 .9251 ? H(7) .1820 .1562 1.1462 ? H(9A) .025(5) .449(4) 1.040(3) .105(12) H(9B) .187(7) .503(4) 1.106(5) .15(2) H(9C) .014(5) .509(3) 1.165(3) .099(10) H(10A) .142(5) .142(3) .508(3) .107(12) H(10B) .288(6) .227(4) .583(4) .119(14) H(10C) .067(5) .253(3) .578(3) .091(11) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(1) N(1) O(2) 122.0(3) O(2) N(1) C(8) 118.4(3) C(2) C(1) C(6) 117.4(2) C(6) C(1) C(7) 124.4(2) C(2) C(3) C(4) 119.3(3) O(3) C(4) C(5) 124.1(2) C(4) C(5) C(6) 119.5(2) C(1) C(7) C(8) 128.0(2) N(1) C(8) C(9) 113.9(2) H(9A) C(9) H(9B) 118(4) H(9A) C(9) H(9C) 112(3) H(9B) C(9) H(9C) 102(4) O(1) N(1) C(8) 119.6(3) C(4) O(3) C(10) 117.2(2) C(2) C(1) C(7) 118.2(2) C(1) C(2) C(3) 121.7(2) O(3) C(4) C(3) 115.4(2) C(3) C(4) C(5) 120.4(2) C(1) C(6) C(5) 121.7(2) N(1) C(8) C(7) 116.1(2) C(7) C(8) C(9) 129.8(2) H(10A) C(10) H(10B) 112(3) H(10A) C(10) H(10C) 108(3) H(10B) C(10) H(10C) 114(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) O(1) 1.221(4) N(1) C(8) 1.474(3) O(3) C(10) 1.414(4) C(1) C(6) 1.389(3) C(2) C(3) 1.384(4) C(4) C(5) 1.373(4) C(7) C(8) 1.324(4) C(9) H(9A) 0.96(4) C(9) H(9B) 0.85(5) C(9) H(9C) 1.05(3) N(1) O(2) 1.217(4) O(3) C(4) 1.375(3) C(1) C(2) 1.393(4) C(1) C(7) 1.467(3) C(3) C(4) 1.390(4) C(5) C(6) 1.392(3) C(8) C(9) 1.486(4) C(10) H(10A) 1.00(4) C(10) H(10B) 1.04(4) C(10) H(10C) 0.94(4) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 5904442