#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003176.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_2003176 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 98 _journal_page_last 103 _publ_section_title ; Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System ; loop_ _publ_author_name 'Piotr K. Olszewski' 'Katarzyna Stadnicka' _chemical_formula_moiety 'C22 H21 N3 O' _chemical_formula_sum 'C22 H21 N3 O' _chemical_formula_structural 'C22 H21 N3 O' _chemical_formula_analytical ? _chemical_formula_weight 343.42 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' '-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 b c a' _cell_length_a 8.989(3) _cell_length_b 9.6878(11) _cell_length_c 41.670(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3628.8(13) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.257 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a~1~ _diffrn_radiation_wavelength 1.54056 _cell_measurement_reflns_used 44 _cell_measurement_theta_min 4.2 _cell_measurement_theta_max 27.5 _exptl_absorpt_coefficient_mu 0.620 _cell_measurement_temperature 293(2) _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_colour 'red' _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.116 _refine_diff_density_min -0.109 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00048(9) 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 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 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 C1 1 0.0644(4) 0.1446(3) 0.36669(7) 0.0437(9) C2 1 -0.0006(5) 0.2137(4) 0.34119(8) 0.0571(11) C3 1 -0.1453(5) 0.1804(5) 0.33177(10) 0.0657(12) C4 1 -0.2210(5) 0.0762(5) 0.34648(9) 0.0628(11) C5 1 -0.1569(4) 0.0053(4) 0.37160(8) 0.0543(10) C6 1 -0.0155(4) 0.0403(4) 0.38209(8) 0.0473(9) C7 1 0.2157(4) 0.1827(3) 0.37828(6) 0.0444(9) N1 1 0.2340(3) 0.1903(3) 0.40890(5) 0.0490(8) C8 1 0.3751(4) 0.2221(4) 0.42233(7) 0.0463(9) C9 1 0.5080(5) 0.1627(4) 0.41296(8) 0.0564(10) C10 1 0.6397(5) 0.1976(4) 0.42774(9) 0.0582(11) C11 1 0.6457(4) 0.2927(4) 0.45290(7) 0.0490(9) C12 1 0.5108(4) 0.3492(4) 0.46260(8) 0.0519(10) C13 1 0.3780(4) 0.3131(4) 0.44826(8) 0.0514(10) C14 1 0.3277(4) 0.2236(4) 0.35472(7) 0.0480(10) N2 1 0.3516(3) 0.1564(3) 0.32819(6) 0.0426(7) O1 1 0.2895(3) 0.0393(2) 0.32197(6) 0.0686(8) C15 1 0.4532(3) 0.2079(3) 0.30367(6) 0.0379(8) C16 1 0.4890(4) 0.3460(4) 0.30174(7) 0.0440(8) C17 1 0.5870(4) 0.3894(4) 0.27811(8) 0.0498(9) C18 1 0.6453(5) 0.2964(4) 0.25648(8) 0.0553(10) C19 1 0.6078(5) 0.1594(4) 0.25842(8) 0.0576(11) C20 1 0.5119(5) 0.1145(4) 0.28210(7) 0.0501(10) N3 1 0.7769(4) 0.3248(3) 0.46802(7) 0.0666(9) C21 1 0.9181(6) 0.2919(7) 0.45298(14) 0.0777(14) C22 1 0.7800(6) 0.4278(5) 0.49301(11) 0.0685(13) H2 1 0.0534(42) 0.2803(41) 0.3311(9) 0.066(13) H3 1 -0.1810(44) 0.2343(44) 0.3139(9) 0.091(14) H4 1 -0.3267(50) 0.0501(40) 0.3409(9) 0.078(13) H5 1 -0.2147(41) -0.0717(39) 0.3838(8) 0.077(12) H6 1 0.0278(41) -0.0070(37) 0.4013(9) 0.070(11) H9 1 0.5124(34) 0.0957(32) 0.3941(7) 0.052(9) H10 1 0.7284(41) 0.1578(34) 0.4211(7) 0.052(11) H12 1 0.5058(37) 0.4155(34) 0.4802(7) 0.054(10) H13 1 0.2818(42) 0.3611(37) 0.4548(7) 0.066(11) H14 1 0.3937(37) 0.2978(34) 0.3582(7) 0.050(10) H16 1 0.4453(34) 0.4110(33) 0.3159(7) 0.042(9) H17 1 0.6173(38) 0.4929(35) 0.2769(7) 0.055(10) H18 1 0.7114(40) 0.3258(35) 0.2404(8) 0.068(12) H19 1 0.6442(39) 0.0953(35) 0.2442(8) 0.062(11) H20 1 0.4842(39) 0.0223(34) 0.2844(7) 0.051(10) H211 1 0.9222(55) 0.1901(56) 0.4503(11) 0.112(19) H212 1 0.9274(51) 0.3228(47) 0.4317(12) 0.102(17) H213 1 0.9962(51) 0.3111(48) 0.4664(11) 0.101(18) H221 1 0.7502(52) 0.5227(45) 0.4859(9) 0.087(14) H222 1 0.7060(53) 0.4109(48) 0.5111(11) 0.112(18) H223 1 0.8821(63) 0.4407(55) 0.5019(13) 0.136(21) 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 C1 0.049(2) 0.005(2) -0.004(2) 0.043(2) -0.0077(15) 0.039(2) C2 0.065(3) 0.006(2) -0.008(2) 0.055(2) 0.004(2) 0.051(2) C3 0.066(3) 0.020(3) -0.017(2) 0.070(3) 0.001(2) 0.060(2) C4 0.049(3) 0.007(3) -0.007(2) 0.076(3) -0.013(2) 0.063(2) C5 0.048(3) -0.001(2) 0.004(2) 0.061(2) -0.009(2) 0.054(2) C6 0.050(3) 0.005(2) 0.003(2) 0.050(2) -0.004(2) 0.041(2) C7 0.055(2) -0.001(2) 0.000(2) 0.041(2) -0.0029(14) 0.0370(15) N1 0.052(2) -0.004(2) -0.0031(14) 0.057(2) -0.0037(13) 0.0380(13) C8 0.050(3) -0.005(2) -0.001(2) 0.057(2) 0.000(2) 0.031(2) C9 0.063(3) 0.010(2) -0.003(2) 0.063(2) -0.014(2) 0.043(2) C10 0.049(3) 0.012(2) 0.002(2) 0.072(3) -0.014(2) 0.054(2) C11 0.049(2) 0.000(2) 0.001(2) 0.055(2) -0.005(2) 0.043(2) C12 0.048(3) 0.003(2) 0.001(2) 0.064(2) -0.015(2) 0.044(2) C13 0.042(2) 0.001(2) 0.004(2) 0.072(3) -0.009(2) 0.041(2) C14 0.057(3) -0.013(2) -0.002(2) 0.051(2) -0.005(2) 0.035(2) N2 0.046(2) -0.006(2) -0.0022(14) 0.0395(15) -0.0032(12) 0.0428(14) O1 0.073(2) -0.0179(15) 0.024(2) 0.0470(15) -0.0194(13) 0.086(2) C15 0.040(2) 0.000(2) -0.0043(15) 0.042(2) -0.0022(13) 0.0319(13) C16 0.049(2) 0.006(2) -0.004(2) 0.045(2) -0.003(2) 0.038(2) C17 0.056(3) 0.001(2) 0.000(2) 0.050(2) 0.005(2) 0.043(2) C18 0.060(3) -0.001(2) 0.006(2) 0.063(3) 0.003(2) 0.043(2) C19 0.065(3) 0.005(2) 0.008(2) 0.064(3) -0.011(2) 0.044(2) C20 0.060(3) 0.003(2) -0.008(2) 0.044(2) -0.010(2) 0.046(2) N3 0.044(2) 0.004(2) -0.005(2) 0.087(2) -0.027(2) 0.068(2) C21 0.050(3) 0.008(3) 0.000(3) 0.101(4) -0.011(3) 0.082(4) C22 0.062(4) -0.005(3) -0.011(3) 0.075(3) -0.015(2) 0.068(3)