#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003670.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_2003670 _journal_volume C51 _journal_page_first 1434 _journal_page_last 1435 _publ_section_title ; (Z)-2-(4-Fluorophenyl)-3-(3-nitrophenyl)-5-phenylisoxazolidine: the Major Isomer Formed by 1,3-Dipolar Addition of an Arylnitrone to Styrene ; _chemical_formula_moiety 'C21 H17 F1 N2 O3' _chemical_formula_sum 'C21 H17 F1 N2 O3' _chemical_formula_structural 'C21 H17 F1 N2 O3' _chemical_formula_weight 364.38 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,1/2+y,1/2-z _symmetry_space_group_name_H-M 'P 21' _cell_length_a 5.556(2) _cell_length_b 15.332(4) _cell_length_c 10.427(4) _cell_angle_alpha 90 _cell_angle_beta 90.47(2) _cell_angle_gamma 90 _cell_volume 888(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.362 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 12.50 _exptl_absorpt_coefficient_mu 0.0929 _cell_measurement_temperature 296 _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source 'synthesized at UMIST' _diffrn_measurement_device 'CAD4' _diffrn_measurement_method '\w/2-\q' _exptl_absorpt_correction_type ? _exptl_absorpt_correction_t_min ? _exptl_absorpt_correction_t_max ? _diffrn_reflns_number 1887 _reflns_number_total 1638 _reflns_number_observed 856 _reflns_observed_criterion 'F>3\s(F)' _diffrn_reflns_av_R_equivalents 1.36 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0617 _refine_ls_wR_factor_obs 0.0701 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.649 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 856 _refine_ls_number_parameters 244 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0775 _refine_diff_density_max 0.17864 _refine_diff_density_min -0.19135 _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef '38(1)x10^-7^' loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.002 0.002 H 'International Tables' 0.000 0.000 F 'International Tables' 0.014 0.010 N 'International Tables' 0.004 0.003 O 'International Tables' 0.008 0.006 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ;PROCESS TEXSAN (Molecular Structure Corporation, 1985) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.719(1) 0.6692 0.5323(6) 0.051(3) N2 0.890(2) 0.7282(7) 0.4764(8) 0.058(5) C3 1.111(2) 0.7185(9) 0.553(1) 0.059(6) C4 1.096(2) 0.6271(8) 0.614(1) 0.071(7) C5 0.863(2) 0.5898(8) 0.559(1) 0.069(7) C11 0.899(2) 0.7191(8) 0.343(1) 0.051(5) C12 1.079(2) 0.7620(9) 0.271(1) 0.060(6) C13 1.076(2) 0.7613(10) 0.141(1) 0.068(7) C14 0.886(3) 0.7182(10) 0.075(1) 0.076(7) C15 0.720(2) 0.6748(9) 0.140(1) 0.064(6) C16 0.721(2) 0.6765(9) 0.275(1) 0.064(6) C21 1.143(2) 0.7896(8) 0.6487(10) 0.045(5) C22 0.978(2) 0.8575(8) 0.6619(9) 0.048(5) C23 1.014(2) 0.9175(8) 0.760(1) 0.058(6) C24 1.209(2) 0.9144(10) 0.844(1) 0.067(7) C25 1.375(2) 0.8497(10) 0.829(1) 0.075(7) C26 1.341(2) 0.7858(9) 0.732(1) 0.069(7) C31 0.706(2) 0.5343(8) 0.643(1) 0.057(6) C32 0.594(2) 0.4629(9) 0.588(1) 0.061(6) C33 0.432(3) 0.4165(10) 0.662(2) 0.088(9) C34 0.392(3) 0.436(1) 0.783(2) 0.10(1) C35 0.510(3) 0.504(1) 0.839(1) 0.089(8) C36 0.661(3) 0.553(1) 0.769(1) 0.086(9) F14 0.884(1) 0.7200(7) -0.0539(7) 0.106(5) N23 0.841(2) 0.9878(8) 0.769(1) 0.070(6) O23A 0.712(2) 1.0065(8) 0.678(1) 0.097(6) O23B 0.823(2) 1.0234(8) 0.873(1) 0.100(6) H3 1.2449 0.7195 0.4968 0.0704 H4A 1.2302 0.5923 0.5902 0.0855 H4B 1.0895 0.6309 0.7049 0.0855 H5 0.8951 0.5598 0.4814 0.0836 H12 1.2045 0.7919 0.3151 0.0723 H13 1.1999 0.7896 0.0952 0.0817 H15 0.5995 0.6426 0.0954 0.0763 H16 0.5961 0.6477 0.3205 0.0768 H22 0.8448 0.8626 0.6050 0.0570 H24 1.2259 0.9563 0.9108 0.0810 H25 1.5133 0.8474 0.8838 0.0896 H26 1.4551 0.7400 0.7232 0.0829 H32 0.6282 0.4460 0.5026 0.0732 H33 0.3479 0.3692 0.6237 0.1053 H34 0.2811 0.4024 0.8311 0.1219 H35 0.4840 0.5177 0.9265 0.1064 H36 0.7400 0.6010 0.8085 0.1037 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 0.028(4) 0.001(4) 0.005(3) 0.060(4) 0.000(4) 0.064(5) N2 0.053(6) 0.003(5) 0.002(5) 0.057(6) -0.014(5) 0.062(7) C3 0.047(7) -0.007(6) 0.004(6) 0.054(7) -0.007(6) 0.075(7) C4 0.055(8) 0.002(6) 0.001(8) 0.048(7) -0.001(7) 0.11(1) C5 0.065(8) 0.003(7) 0.000(7) 0.044(7) -0.013(7) 0.10(1) C11 0.055(7) 0.004(6) -0.011(6) 0.036(6) -0.022(6) 0.062(8) C12 0.053(7) -0.018(7) -0.002(6) 0.073(8) -0.007(6) 0.056(8) C13 0.042(7) -0.017(7) 0.010(7) 0.087(9) 0.000(8) 0.075(9) C14 0.10(1) 0.002(9) 0.001(8) 0.068(8) 0.006(8) 0.061(9) C15 0.078(9) -0.017(8) 0.002(7) 0.062(7) -0.003(6) 0.050(8) C16 0.057(8) 0.003(6) 0.009(7) 0.050(7) -0.008(7) 0.085(9) C21 0.034(7) -0.016(6) 0.005(5) 0.054(7) 0.002(5) 0.048(6) C22 0.031(6) 0.005(5) -0.025(5) 0.052(7) -0.002(6) 0.060(7) C23 0.073(9) -0.004(6) 0.014(6) 0.038(6) -0.018(6) 0.063(8) C24 0.051(7) -0.019(8) -0.019(6) 0.10(1) -0.013(7) 0.053(7) C25 0.08(1) 0.013(8) -0.010(7) 0.081(10) -0.008(7) 0.065(8) C26 0.085(10) -0.002(7) -0.006(7) 0.061(8) -0.002(7) 0.062(7) C31 0.038(7) 0.007(6) -0.022(7) 0.048(7) 0.009(7) 0.085(9) C32 0.043(7) -0.002(6) -0.021(6) 0.062(7) 0.001(7) 0.077(8) C33 0.09(1) -0.016(8) 0.002(9) 0.065(9) 0.004(9) 0.11(1) C34 0.11(1) 0.00(1) 0.00(1) 0.09(1) 0.05(1) 0.10(1) C35 0.08(1) 0.00(1) -0.002(8) 0.15(1) 0.027(9) 0.045(8) C36 0.10(1) -0.009(9) -0.019(9) 0.09(1) 0.013(9) 0.07(1) F14 0.130(7) -0.028(5) 0.003(4) 0.132(7) -0.005(5) 0.057(5) N23 0.078(8) -0.008(6) 0.021(7) 0.054(7) -0.025(6) 0.079(8) O23A 0.099(8) 0.025(6) -0.019(7) 0.090(7) -0.014(6) 0.102(8) O23B 0.099(7) 0.009(6) 0.009(6) 0.087(7) -0.047(6) 0.114(8)