#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003800.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_2003800 _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 'C13 H13 N O2' _chemical_formula_sum 'C13 H13 N O2' _chemical_formula_weight 215.24 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 10.677(2) _cell_length_b 7.750(1) _cell_length_c 13.961(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.77(1) _cell_angle_gamma 90.00 _cell_volume 1117.1(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 13.19 _cell_measurement_theta_max 45.81 _exptl_absorpt_coefficient_mu 0.701 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1586 _reflns_number_total 1497 _reflns_number_observed 1284 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0125 _diffrn_reflns_theta_max 57.28 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0371 _refine_ls_wR_factor_obs 0.0981 _refine_ls_wR_factor_all 0.1047 _refine_ls_goodness_of_fit_obs 1.205 _refine_ls_goodness_of_fit_all 1.176 _refine_ls_number_reflns 1497 _refine_ls_number_parameters 198 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0534P)^2^ + 0.2859P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max <0.001 _refine_diff_density_max 0.155 _refine_diff_density_min -0.160 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0251(16) 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 0.86813(14) 0.3236(2) 0.88232(10) 0.0394(4) O1 1 0.88111(14) 0.3168(2) 0.97800(9) 0.0553(5) C2 1 0.8010(2) 0.1971(2) 0.82183(12) 0.0360(5) C3 1 0.7873(2) 0.2064(2) 0.71996(13) 0.0394(5) C31 1 0.7157(2) 0.0677(3) 0.6528(2) 0.0547(6) H31A 1 0.716(3) 0.093(4) 0.587(2) 0.084(8) H31B 1 0.630(3) 0.048(3) 0.658(2) 0.069(7) H31C 1 0.759(3) -0.043(4) 0.675(2) 0.080(8) C4 1 0.8416(2) 0.3447(3) 0.68159(14) 0.0440(5) H4 1 0.831(2) 0.351(3) 0.611(2) 0.049(5) C5 1 0.9092(2) 0.4690(3) 0.74442(14) 0.0465(5) H5 1 0.949(2) 0.569(3) 0.722(1) 0.049(5) C6 1 0.9226(2) 0.4565(3) 0.84435(15) 0.0444(5) H6 1 0.968(2) 0.532(3) 0.892(1) 0.041(5) C1' 1 0.7507(2) 0.0526(2) 0.87182(12) 0.0379(5) C2' 1 0.6184(2) 0.0391(2) 0.86649(13) 0.0401(5) O2' 1 0.54097(12) 0.1655(2) 0.81422(10) 0.0502(4) C2'1 1 0.4051(2) 0.1308(3) 0.7858(2) 0.0548(6) H2'1 1 0.367(2) 0.227(3) 0.743(2) 0.053(6) H2'2 1 0.370(2) 0.125(3) 0.845(2) 0.067(7) H2'3 1 0.390(2) 0.017(4) 0.750(2) 0.072(7) C3' 1 0.5735(2) -0.0971(3) 0.91259(14) 0.0488(5) H3' 1 0.486(2) -0.106(3) 0.909(1) 0.050(5) C4' 1 0.6579(2) -0.2202(3) 0.9629(2) 0.0543(6) H4' 1 0.624(2) -0.318(3) 0.994(2) 0.068(7) C5' 1 0.7887(2) -0.2099(3) 0.96852(15) 0.0534(6) H5' 1 0.846(2) -0.295(3) 1.001(2) 0.060(6) C6' 1 0.8340(2) -0.0734(3) 0.92299(14) 0.0471(5) H6' 1 0.926(2) -0.061(3) 0.927(2) 0.054(6) 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 0.0396(8) -0.0035(7) 0.0093(6) 0.0449(9) -0.0041(7) 0.0336(8) O1 0.0682(9) -0.0164(7) 0.0102(6) 0.0648(10) -0.0078(6) 0.0315(7) C2 0.0330(9) 0.0012(7) 0.0087(7) 0.0382(10) -0.0048(8) 0.0367(9) C3 0.0366(9) -0.0016(8) 0.0098(7) 0.0435(11) -0.0045(8) 0.0382(10) C31 0.0670(15) -0.0142(12) 0.0144(10) 0.0567(15) -0.0116(11) 0.0407(12) C4 0.0462(11) -0.0006(9) 0.0153(8) 0.0525(12) -0.0014(9) 0.0360(11) C5 0.0445(10) -0.0071(9) 0.0171(9) 0.0477(12) -0.0022(9) 0.0500(12) C6 0.0427(10) -0.0103(9) 0.0100(8) 0.0460(12) -0.0077(9) 0.0439(11) C1' 0.0427(10) -0.0027(8) 0.0095(7) 0.0383(10) -0.0035(8) 0.0328(9) C2' 0.0443(10) 0.0025(8) 0.0117(8) 0.0380(11) 0.0006(8) 0.0388(10) O2' 0.0409(8) 0.0015(6) 0.0149(6) 0.0453(8) 0.0139(6) 0.0653(9) C2'1 0.0456(12) 0.0027(10) 0.0125(10) 0.0584(15) 0.0118(13) 0.0599(14) C3' 0.0497(12) -0.0026(10) 0.0198(9) 0.0484(12) 0.0062(10) 0.0521(12) C4' 0.0674(14) 0.0003(10) 0.0179(10) 0.0466(13) 0.0094(10) 0.0506(12) C5' 0.0641(14) 0.0100(11) 0.0080(10) 0.0501(13) 0.0085(10) 0.0429(11) C6' 0.0468(12) 0.0033(9) 0.0066(8) 0.0504(12) -0.0026(9) 0.0416(11)