############################################################################## ### ### ### Full Paper (Acta Crystallographica Section C) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section C. It conforms to the editorial and technical # # requirements of Notes for Authors for Section C, and has been peer # # reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_IIa _audit_creation_method SHELXL-97 _chemical_name_systematic ; 8,9-Dimethoxy-6,10b-dihydro-1-oxo-5H-thiazolo[2,3-a]isoquinolin-3-one ; _chemical_name_common ? _chemical_formula_moiety 'C13 H15 N O4 S' _chemical_formula_sum 'C13 H15 N O4 S' _chemical_formula_iupac 'C13 H15 N O4 S' _chemical_formula_weight 281.32 _chemical_melting_point ? _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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' _cell_length_a 19.967(2) _cell_length_b 7.5484(9) _cell_length_c 9.1666(13) _cell_angle_alpha 90.00 _cell_angle_beta 102.967(11) _cell_angle_gamma 90.00 _cell_volume 1346.3(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 49 _cell_measurement_theta_min 14.3 _cell_measurement_theta_max 27.8 _cell_measurement_temperature 293(2) _exptl_crystal_description Plate _exptl_crystal_colour Colourless _exptl_crystal_size_max .50 _exptl_crystal_size_mid .33 _exptl_crystal_size_min .22 _exptl_crystal_density_diffrn 1.388 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 592 _exptl_absorpt_coefficient_mu 2.239 _exptl_absorpt_correction_type Psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_absorpt_correction_T_min .455 _exptl_absorpt_correction_T_max .611 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kuma KM-4' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 2735 _diffrn_reflns_av_R_equivalents .0437 _diffrn_reflns_av_sigmaI/netI .0230 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 70.17 _diffrn_reflns_theta_full 70.17 _diffrn_measured_fraction_theta_max .996 _diffrn_measured_fraction_theta_full .996 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.5 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _reflns_number_total 2556 _reflns_number_gt 2119 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .0641 _refine_ls_R_factor_gt .0499 _refine_ls_wR_factor_gt .1464 _refine_ls_wR_factor_ref .1583 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_number_reflns 2556 _refine_ls_number_parameters 174 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1120P)^2^+0.4410P] where P = (Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .001 _refine_diff_density_max .856 _refine_diff_density_min -.330 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' .3331 .5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'KM-4 Software (Kuma, 1991)' _computing_cell_refinement 'KM-4 Software' _computing_data_reduction 'KM-4 Software' _computing_structure_solution 'SHELXS-7 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WINGX (Farrugia, 1999)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .13739(3) .30932(7) .08402(6) .0381(2) Uani d . 1 . . S C2 .04978(12) .2658(3) -.0144(3) .0394(5) Uani d . 1 . . C H2A .0199 .2591 .0556 .047 Uiso calc . 1 . . H H2B .0333 .3595 -.0859 .047 Uiso calc . 1 . . H C3 .05037(11) .0913(3) -.0942(2) .0372(5) Uani d . 1 . . C N4 .10504(10) -.0061(2) -.0283(2) .0382(4) Uani d . 1 . . N C5 .12147(14) -.1796(3) -.0795(3) .0486(6) Uani d . 1 . . C H5A .0893 -.2090 -.1725 .058 Uiso calc . 1 . . H H5B .1174 -.2685 -.0056 .058 Uiso calc . 1 . . H C6 .19420(14) -.1792(3) -.1039(3) .0483(6) Uani d . 1 . . C H6A .2074 -.2995 -.1221 .058 Uiso calc . 1 . . H H6B .1956 -.1091 -.1918 .058 Uiso calc . 1 . . H C6A .24505(12) -.1045(3) .0293(2) .0389(5) Uani d . 1 . . C C7 .31396(13) -.1563(3) .0586(3) .0464(6) Uani d . 1 . . C H7A .3281 -.2366 -.0053 .056 Uiso calc . 1 . . H C8 .36166(12) -.0910(3) .1801(3) .0449(6) Uani d . 1 . . C C9 .33926(12) .0297(3) .2768(2) .0400(5) Uani d . 1 . . C C10 .27133(12) .0793(3) .2498(2) .0371(5) Uani d . 1 . . C H10 .2569 .1576 .3149 .044 Uiso calc . 1 . . H C10A .22341(11) .0135(3) .1255(2) .0336(5) Uani d . 1 . . C C10B .14946(11) .0668(3) .1052(2) .0337(5) Uani d . 1 . . C H10B .1329 .0278 .1928 .040 Uiso calc . 1 . . H O1 .17430(10) .3703(3) -.0304(2) .0565(5) Uani d . 1 . . O O2 .00588(9) .0465(2) -.20395(19) .0504(5) Uani d . 1 . . O O3 .42959(10) -.1315(3) .2172(2) .0677(6) Uani d . 1 . . O C11 .4545(2) -.2540(9) .1233(6) .129(2) Uani d . 1 . . C H11A .4304 -.3644 .1213 .193 Uiso calc R 1 . . H H11B .5028 -.2732 .1617 .193 Uiso calc R 1 . . H H11C .4470 -.2069 .0236 .193 Uiso calc R 1 . . H O4 .38964(9) .0877(3) .3936(2) .0575(5) Uani d . 1 . . O C12 .3690(2) .2088(7) .4925(5) .1003(17) Uani d . 1 . . C H12A .3535 .3165 .4399 .150 Uiso calc R 1 . . H H12B .4073 .2341 .5741 .150 Uiso calc R 1 . . H H12C .3323 .1582 .5308 .150 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0407(4) .0315(3) .0431(4) .0005(2) .0117(2) -.0041(2) C2 .0381(12) .0405(12) .0402(11) .0060(9) .0100(9) -.0004(9) C3 .0380(11) .0369(11) .0368(11) -.0005(9) .0087(9) .0021(9) N4 .0409(10) .0321(9) .0392(9) -.0004(8) .0040(8) -.0046(8) C5 .0504(14) .0324(12) .0573(15) .0015(10) .0000(11) -.0104(10) C6 .0509(14) .0438(14) .0463(13) .0065(11) .0027(11) -.0154(10) C6A .0449(12) .0338(11) .0374(11) .0017(9) .0083(9) -.0033(9) C7 .0470(13) .0444(13) .0488(13) .0061(10) .0133(10) -.0104(11) C8 .0387(12) .0465(13) .0496(13) .0039(10) .0103(10) -.0038(11) C9 .0384(12) .0421(12) .0384(11) -.0025(9) .0065(9) -.0028(9) C10 .0400(12) .0371(11) .0358(11) -.0031(9) .0122(9) -.0047(9) C10A .0379(11) .0311(10) .0329(10) -.0008(8) .0100(8) .0020(8) C10B .0385(11) .0322(11) .0310(10) -.0017(8) .0088(8) .0000(8) O1 .0575(11) .0463(10) .0726(12) -.0016(8) .0289(9) .0140(9) O2 .0477(10) .0510(11) .0460(9) -.0002(8) -.0031(8) -.0046(8) O3 .0409(10) .0851(15) .0736(13) .0146(10) .0055(9) -.0263(12) C11 .064(2) .184(5) .128(4) .057(3) .000(2) -.075(4) O4 .0392(9) .0722(13) .0569(11) .0009(8) .0020(8) -.0225(10) C12 .067(2) .129(4) .091(3) .019(2) -.0104(19) -.070(3) data_IIb _audit_creation_method SHELXL-97 _chemical_name_systematic ; 8,9-Dimethoxy-10b-methyl-1-oxo-6,10b-dihydro-5H- thiazolo[2,3-a]isoquinolin-3-one ; _chemical_name_common ? _chemical_formula_moiety 'C14 H17 N O4 S' _chemical_formula_sum 'C14 H17 N O4 S' _chemical_formula_iupac 'C14 H17 N O4 S' _chemical_formula_weight 295.35 _chemical_melting_point ? _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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' _cell_length_a 15.9407(15) _cell_length_b 9.1737(10) _cell_length_c 19.015(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2780.7(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 47 _cell_measurement_theta_min 15.0 _cell_measurement_theta_max 29.9 _cell_measurement_temperature 293(2) _exptl_crystal_description Prism _exptl_crystal_colour Colourless _exptl_crystal_size_max .33 _exptl_crystal_size_mid .31 _exptl_crystal_size_min .20 _exptl_crystal_density_diffrn 1.411 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 2.195 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_absorpt_correction_T_min .509 _exptl_absorpt_correction_T_max .645 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kuma KM-4' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 2643 _diffrn_reflns_av_R_equivalents .0000 _diffrn_reflns_av_sigmaI/netI .0170 _diffrn_reflns_theta_min 4.65 _diffrn_reflns_theta_max 70.05 _diffrn_reflns_theta_full 70.05 _diffrn_measured_fraction_theta_max .999 _diffrn_measured_fraction_theta_full .998 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 7.1 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _reflns_number_total 2643 _reflns_number_gt 2252 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .0404 _refine_ls_R_factor_gt .0327 _refine_ls_wR_factor_gt .0939 _refine_ls_wR_factor_ref .0980 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_number_reflns 2643 _refine_ls_number_parameters 185 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.9585P] where P = (Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .001 _refine_diff_density_max .201 _refine_diff_density_min -.226 _refine_ls_extinction_method SHELXL97 _refine_ls_extinction_coef .00190(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' .3331 .5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'KM-4 Software (Kuma, 1991)' _computing_cell_refinement 'KM-4 Software' _computing_data_reduction 'KM-4 Software' _computing_structure_solution 'SHELXS-7 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WINGX (Farrugia, 1999)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .25137(3) .12856(4) .44033(2) .04041(15) Uani d . 1 . . S C2 .27792(12) .0366(2) .52145(9) .0490(4) Uani d . 1 . . C H2A .2967 .1066 .5563 .059 Uiso calc . 1 . . H H2B .2293 -.0141 .5399 .059 Uiso calc . 1 . . H C3 .34702(11) -.07046(18) .50522(8) .0425(4) Uani d . 1 . . C N4 .38423(9) -.03797(15) .44348(7) .0405(3) Uani d . 1 . . N C5 .44589(12) -.1309(2) .40989(10) .0498(4) Uani d . 1 . . C H5A .4518 -.2211 .4361 .060 Uiso calc . 1 . . H H5B .4999 -.0824 .4088 .060 Uiso calc . 1 . . H C6 .41712(12) -.16321(19) .33598(10) .0484(4) Uani d . 1 . . C H6A .3684 -.2264 .3375 .058 Uiso calc . 1 . . H H6B .4613 -.2139 .3108 .058 Uiso calc . 1 . . H C6A .39521(10) -.02449(17) .29758(9) .0392(4) Uani d . 1 . . C C7 .40452(11) -.01801(18) .22430(9) .0424(4) Uani d . 1 . . C H7 .4229 -.1002 .2002 .051 Uiso calc . 1 . . H C8 .38709(11) .10700(17) .18743(8) .0389(4) Uani d . 1 . . C C9 .35971(10) .23192(17) .22336(8) .0383(4) Uani d . 1 . . C C10 .35043(10) .22667(17) .29556(8) .0387(4) Uani d . 1 . . C H10 .3320 .3089 .3197 .046 Uiso calc . 1 . . H C10A .36851(10) .09837(17) .33281(8) .0366(4) Uani d . 1 . . C C10B .36221(10) .10128(16) .41171(8) .0355(3) Uani d . 1 . . C O1 .19727(8) .02683(15) .40025(7) .0543(3) Uani d . 1 . . O O2 .36523(9) -.17314(15) .54328(7) .0576(4) Uani d . 1 . . O O3 .39587(8) .12164(12) .11634(6) .0466(3) Uani d . 1 . . O C11 .44023(15) .0080(2) .08183(10) .0596(5) Uani d . 1 . . C H11A .4950 -.0018 .1024 .089 Uiso calc R 1 . . H H11B .4457 .0309 .0328 .089 Uiso calc R 1 . . H H11C .4100 -.0819 .0870 .089 Uiso calc R 1 . . H O4 .34611(9) .35200(13) .18269(6) .0505(3) Uani d . 1 . . O C12 .33515(15) .48769(19) .21733(10) .0584(5) Uani d . 1 . . C H12A .2855 .4841 .2458 .088 Uiso calc R 1 . . H H12B .3297 .5638 .1830 .088 Uiso calc R 1 . . H H12C .3829 .5070 .2466 .088 Uiso calc R 1 . . H C13 .41274(12) .2247(2) .44441(9) .0481(4) Uani d . 1 . . C H13A .4057 .2232 .4945 .072 Uiso calc R 1 . . H H13B .3934 .3163 .4262 .072 Uiso calc R 1 . . H H13C .4710 .2124 .4331 .072 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0427(2) .0409(3) .0376(2) .00452(17) .00164(16) .00195(16) C2 .0569(10) .0526(11) .0375(8) .0017(8) .0029(8) .0041(8) C3 .0529(9) .0384(8) .0362(8) -.0039(7) -.0076(7) .0024(7) N4 .0484(8) .0352(7) .0379(7) .0050(6) -.0008(6) .0047(6) C5 .0541(10) .0458(10) .0495(10) .0157(8) -.0005(8) .0081(8) C6 .0615(11) .0364(9) .0474(10) .0130(8) .0063(8) .0048(7) C6A .0426(8) .0335(8) .0415(8) .0037(7) .0024(7) .0050(7) C7 .0520(9) .0347(8) .0405(8) .0054(7) .0078(7) -.0037(7) C8 .0445(8) .0385(8) .0336(8) .0012(7) .0039(6) .0012(6) C9 .0447(8) .0335(8) .0366(8) .0041(7) .0018(6) .0026(6) C10 .0465(9) .0330(8) .0367(8) .0057(7) .0036(7) .0000(6) C10A .0380(8) .0364(8) .0355(8) .0021(6) .0007(6) .0031(6) C10B .0392(8) .0315(8) .0359(8) .0018(6) -.0016(6) .0023(6) O1 .0487(7) .0589(8) .0554(7) -.0098(6) -.0085(6) .0051(6) O2 .0729(9) .0512(7) .0488(7) .0016(7) -.0076(6) .0174(6) O3 .0655(8) .0411(6) .0332(6) .0104(6) .0087(5) .0005(5) C11 .0849(14) .0506(11) .0434(10) .0167(10) .0151(9) -.0049(9) O4 .0808(9) .0349(6) .0360(6) .0125(6) .0041(6) .0061(5) C12 .0902(15) .0355(9) .0495(10) .0145(10) .0054(10) .0024(8) C13 .0559(10) .0418(10) .0465(9) -.0076(8) -.0104(8) .0025(7) data_global _journal_date_recd_electronic 2001-09-25 _journal_date_accepted 2001-10-08 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_issue 12 _journal_page_first 1454 _journal_page_last 1456 _journal_paper_category FO _publ_contact_author_name 'Dr Andrzej Gzella' _publ_contact_author_address ; Department of Organic Chemistry K. Marcinkowski University of Medical Sciences Poznan ul. Grunwaldzka 6 60-780 Poznan Poland ; _publ_contact_author_email akgzella@eucalyptus.usoms.poznan.pl _publ_contact_author_fax ? _publ_contact_author_phone '48 61 8699181 ext. 213' _publ_section_title ; Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides ; loop_ _publ_author_name _publ_author_address 'Gzella, Andrzej' ; Department of Organic Chemistry, K. Marcinkowski University of Medical Sciences Pozna\'n ul. Grunwaldzka 6 60-780 Pozna\'n Poland ; 'Rozwadowska, Maria D.' ; Faculty of Chemistry A. Mickiewicz University ul. Grunwaldzka 6 60-780 Pozna\'n Poland ; 'Sulima, Agnieszka' ; Faculty of Chemistry A. Mickiewicz University, ul. Grunwaldzka 6 60-780 Pozna\'n Poland ;