#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003799.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_2003799 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 1590 _journal_page_last 1593 _publ_section_title ; 2-(2-Methoxyphenyl)pyridine 1-Oxide and its 3-Methyl Derivative ; _chemical_formula_moiety 'C12 H11 N O2' _chemical_formula_sum 'C12 H11 N O2' _chemical_formula_weight 201.22 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 7.032(1) _cell_length_b 7.443(1) _cell_length_c 19.574(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1024.5(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 29 _cell_measurement_theta_min 9.06 _cell_measurement_theta_max 25.99 _exptl_absorpt_coefficient_mu 0.729 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Kuma KM-4 four-circle' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 960 _reflns_number_total 960 _reflns_number_observed 931 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 69.99 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0398 _refine_ls_wR_factor_obs 0.1157 _refine_ls_wR_factor_all 0.1164 _refine_ls_goodness_of_fit_obs 1.113 _refine_ls_goodness_of_fit_all 1.098 _refine_ls_number_reflns 960 _refine_ls_number_parameters 180 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0825P)^2^ + 0.1931P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max <0.001 _refine_diff_density_max 0.133 _refine_diff_density_min -0.204 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 0.0181 0.0091 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.0180 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.0322 ##; ##Stereochemical Workstation Operation Manual (Siemens, 1989) ##; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 1.0982(4) 0.1325(3) 0.31704(11) 0.0439(6) O1 1 0.9167(3) 0.1522(3) 0.30461(10) 0.0524(6) C2 1 1.1606(4) -0.0099(4) 0.35479(13) 0.0429(7) C3 1 1.3552(5) -0.0325(5) 0.3636(2) 0.0537(8) H3A 1 1.392(5) -0.137(4) 0.389(2) 0.047(8) C4 1 1.4839(5) 0.0881(6) 0.3369(2) 0.0645(9) H4A 1 1.635(6) 0.066(5) 0.344(2) 0.064(10) C5 1 1.4163(5) 0.2327(5) 0.3010(2) 0.0607(9) H5A 1 1.504(5) 0.323(5) 0.283(2) 0.065(10) C6 1 1.2241(5) 0.2540(4) 0.29109(15) 0.0548(8) H6A 1 1.180(4) 0.353(5) 0.264(2) 0.049(8) C1' 1 1.0179(4) -0.1367(4) 0.38241(12) 0.0421(7) C2' 1 0.8935(4) -0.0864(3) 0.43394(12) 0.0406(6) O2' 1 0.9103(3) 0.0861(2) 0.45742(9) 0.0504(6) C2'1 1 0.7807(7) 0.1451(6) 0.5082(2) 0.0669(10) H2'A 1 0.812(7) 0.266(8) 0.515(3) 0.100(16) H2'B 1 0.799(6) 0.067(5) 0.547(2) 0.074(11) H2'C 1 0.633(9) 0.130(8) 0.490(3) 0.128(19) C3' 1 0.7616(5) -0.2084(4) 0.46000(15) 0.0525(8) H3'A 1 0.669(5) -0.172(4) 0.499(2) 0.051(8) C4' 1 0.7583(6) -0.3818(4) 0.4340(2) 0.0590(8) H4'A 1 0.672(6) -0.472(6) 0.452(2) 0.078(12) C5' 1 0.8805(6) -0.4359(4) 0.3837(2) 0.0611(9) H5'A 1 0.883(5) -0.556(5) 0.363(2) 0.063(10) C6' 1 1.0131(5) -0.3120(4) 0.35869(15) 0.0519(8) H6'A 1 1.100(6) -0.355(5) 0.323(2) 0.070(11) 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 N1 0.0469(14) -0.0010(12) 0.0028(10) 0.0447(11) 0.0029(9) 0.0400(10) O1 0.0454(12) 0.0021(11) -0.0009(9) 0.0570(11) 0.0122(9) 0.0547(10) C2 0.048(2) 0.0013(14) 0.0060(13) 0.0439(13) 0.0006(11) 0.0369(11) C3 0.048(2) 0.006(2) 0.0046(14) 0.063(2) 0.0053(14) 0.0505(14) C4 0.050(2) -0.002(2) 0.005(2) 0.088(2) 0.002(2) 0.0561(15) C5 0.060(2) -0.018(2) 0.007(2) 0.071(2) 0.0052(15) 0.0511(14) C6 0.067(2) -0.008(2) 0.005(2) 0.050(2) 0.0078(13) 0.0479(13) C1' 0.048(2) 0.0013(14) -0.0016(12) 0.0402(12) 0.0043(10) 0.0380(11) C2' 0.044(2) 0.0031(13) -0.0001(12) 0.0390(11) 0.0057(10) 0.0393(11) O2' 0.0604(13) -0.0015(10) 0.0120(10) 0.0423(9) -0.0060(8) 0.0487(9) C2'1 0.071(3) 0.003(2) 0.018(2) 0.062(2) -0.017(2) 0.068(2) C3' 0.056(2) -0.001(2) 0.008(2) 0.0504(14) 0.0099(13) 0.0511(14) C4' 0.058(2) -0.009(2) 0.002(2) 0.0482(14) 0.0142(14) 0.071(2) C5' 0.080(2) 0.001(2) 0.002(2) 0.0381(12) 0.0030(13) 0.065(2) C6' 0.062(2) 0.006(2) 0.001(2) 0.0457(13) 0.0001(12) 0.0485(13) _cod_database_code 2003799