data_2003492 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 991 _journal_page_last 993 _publ_section_title ; N-[2-(3-Methoxyphenoxy)propyl]-m-tolylacetamidinium p-Toluenesulfonate Monohydrate (Xylamidine)\\dag \\dag Internal code of the Janssen Research Foundation: R13489. ; _chemical_formula_moiety 'C19 H25 N2 O2 1+, C7 H7 O3 S 1-, H2 O' _chemical_formula_sum 'C26 H34 N2 O6 S1' _chemical_formula_weight 502.61 loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' '-X,-Y,-Z' '1/2-X,1/2+Y,1/2-Z' '1/2+X,1/2-Y,1/2+Z' _symmetry_space_group_name_H-M 'P 21/n ' _cell_length_a 8.217(7) _cell_length_b 31.54(1) _cell_length_c 10.384(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.09(4) _cell_angle_gamma 90.00 _cell_volume 2664.(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.253 _exptl_crystal_density_meas 1.24 _exptl_crystal_density_method 'flotation in n-heptane/CCl~4~' _cell_measurement_radiation 'Cu K\a' _cell_measurement_wavelength 1.54184 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 28 _exptl_absorpt_coefficient_mu 1.430 _cell_measurement_temperature 293 _exptl_crystal_description 'prism' _exptl_crystal_size_max .40 _exptl_crystal_size_mid .40 _exptl_crystal_size_min .30 _exptl_crystal_colour 'colourless' _chemical_compound_source 'Janssen Research Foundation, Belgium' _diffrn_measurement_device 'Hilger & Watts four-circle diffractometer' _diffrn_measurement_method '\w/2\q scan ' _exptl_absorpt_correction_type 'empirical (North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min .870 _exptl_absorpt_correction_T_max .995 _diffrn_reflns_number 8051 _reflns_number_total 4789 _reflns_number_observed 3028 _reflns_observed_criterion 'F^2^ > 3\s(F^2^)' _diffrn_reflns_av_R_equivalents .0234 _diffrn_reflns_theta_max 70 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 50 _diffrn_standards_decay_% <2.0 _refine_ls_structure_factor_coef 'Fsqd' _refine_ls_R_factor_obs .0511 _refine_ls_wR_factor_obs .1389 _refine_ls_wR_factor_all .1575 _refine_ls_goodness_of_fit_obs 1.078 _refine_ls_goodness_of_fit_all 1.080 _refine_ls_number_reflns 4789 _refine_ls_number_parameters 386 _refine_ls_hydrogen_treatment 'noref ' _refine_ls_weighting_scheme ; w=1/[\s^2^(Fo^2^)+(0.065P)^2^+ 0.9039P] where P=(Fo^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max .041 _refine_diff_density_max .40 _refine_diff_density_min -.27 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'IntTabIV Tables 2.2B, 2.3.1' .0181 .0091 H 'IntTabIV Tables 2.2B, 2.3.1' .0000 .0000 N 'IntTabIV Tables 2.2B, 2.3.1' .0311 .0180 O 'IntTabIV Tables 2.2B, 2.3.1' .0492 .0322 S 'IntTabIV Tables 2.2B, 2.3.1' .3331 .5567 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .3115(4) .30818(9) .3462(3) .078(1) C2 .2367(5) .2786(1) .2593(4) .106(2) C3 .1287(6) .2924(1) .1548(5) .112(2) C4 .0950(5) .3351(1) .1341(4) .093(1) C5 .1709(4) .36376(8) .2209(3) .068(1) C6 .2789(4) .35064(8) .3267(3) .068(1) O7 .4176(3) .29269(7) .4486(3) .104(1) C8 .4929(5) .3222(1) .5391(4) .110(2) O9 .1516(2) .40721(5) .2101(2) .0712(8) C10 .0060(4) .42435(9) .1389(3) .067(1) C11 .0358(5) .4371(1) .0048(3) .093(1) C12 -.0379(3) .46199(8) .2160(3) .062(1) N13 -.0656(3) .45076(7) .3461(2) .0607(8) C14 .0454(3) .45007(7) .4496(3) .0572(9) N15 .1979(3) .46199(7) .4492(2) .0653(8) C16 -.0046(4) .43551(8) .5753(3) .066(1) C17 .044(2) .3894(3) .602(2) .053(3) C18 .136(3) .3781(5) .721(1) .072(3) C19 .161(2) .3352(5) .752(1) .090(4) C20 .082(2) .3049(4) .672(1) .087(5) C21 -.017(2) .3147(4) .560(1) .072(4) C22 -.043(2) .3578(4) .532(1) .067(4) C23 -.0959(9) .2818(2) .4670(7) .101(3) C117 -.006(2) .3876(4) .593(2) .052(4) C118 .114(3) .3703(5) .683(2) .075(4) C119 .126(3) .3261(5) .703(2) .092(6) C120 .033(2) .3012(4) .617(2) .091(6) C121 -.072(2) .3174(4) .514(1) .083(5) C122 -.086(3) .3609(5) .497(2) .071(5) C123 .245(1) .3073(4) .814(1) .153(6) C24 -.4296(3) .42390(9) .8450(2) .0604(9) C25 -.4883(4) .4270(1) .9618(3) .074(1) C26 -.4664(4) .3943(1) 1.0492(3) .086(1) C27 -.3837(5) .3582(1) 1.0259(4) .088(1) C28 -.3224(4) .3554(1) .9090(4) .089(1) C29 -.3448(4) .3877(1) .8187(3) .076(1) C30 -.3598(6) .3227(1) 1.1238(5) .137(2) S31 -.46476(9) .46493(2) .73030(7) .0721(3) O32 -.6324(3) .47677(9) .7245(3) .119(1) O33 -.3524(4) .4981(1) .7690(3) .142(2) O34 -.4397(4) .4469(1) .6087(2) .138(1) O35 -.3977(2) .42985(6) .3620(2) .0813(8) H2 .2590(5) .2499(1) .2715(4) .132 H3 .0769(6) .2726(1) .0965(5) .140 H4 .0222(5) .3441(1) .0626(4) .117 H6 .3300(4) .37050(8) .3851(3) .085 H8A .565(2) .3076(2) .606(1) .137 H8B .4101(6) .3371(6) .578(2) .137 H8C .555(3) .3420(5) .4958(6) .137 H10 -.0825(4) .40329(9) .1328(3) .084 H11A -.062(1) .4500(6) -.0405(8) .116 H11B .063(3) .4125(2) -.0420(8) .116 H11C .125(2) .4570(5) .0112(3) .116 H12A .0503(3) .48263(8) .2212(3) .077 H12B -.1364(3) .47515(8) .1708(3) .077 H13 -.1643(3) .44391(7) .3565(2) .076 H15A .2295(3) .47083(7) .3784(2) .082 H15B .2665(3) .46097(7) .5198(2) .082 H16A -.1226(4) .43844(8) .5717(3) .082 H16B .0479(4) .45317(8) .6456(3) .082 H18 .181(3) .3990(5) .778(1) .090 H19 .231(2) .3273(5) .826(1) .113 H20 .096(2) .2765(4) .696(1) .109 H22 -.123(2) .3653(4) .463(1) .084 H23A -.037(3) .280(1) .394(2) .127 H23B -.208(2) .2896(7) .438(3) .127 H23C -.093(5) .2548(3) .510(1) .127 H118 .188(3) .3881(5) .732(2) .093 H120 .041(2) .2720(4) .627(2) .114 H121 -.134(2) .2991(4) .456(1) .104 H122 -.147(3) .3721(5) .422(2) .089 H12C .327(6) .3280(9) .844(5) .191 H12D .297(7) .283(1) .783(2) .191 H12E .187(2) .299(2) .883(3) .191 H25 -.5432(4) .4513(1) .9818(3) .092 H26 -.5092(4) .3968(1) 1.1271(3) .108 H28 -.2649(4) .3312(1) .8908(4) .112 H29 -.3030(4) .3852(1) .7403(3) .095 H30A -.303(3) .2997(4) 1.089(1) .171 H30B -.4649(6) .3131(7) 1.142(2) .171 H30C -.296(3) .3327(3) 1.202(1) .171 H1W -.4191(2) .43667(6) .4469(2) .102 H2W -.4191(2) .45148(6) .3167(2) .102 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 .082(2) .008(2) .021(2) .058(2) .003(2) .097(2) C2 .123(3) .001(2) .016(3) .054(2) -.007(2) .140(3) C3 .134(3) -.009(2) .000(3) .070(2) -.027(2) .128(3) C4 .106(3) .004(2) .000(2) .066(2) -.015(2) .104(3) C5 .073(2) .002(1) .019(2) .053(2) -.009(1) .080(2) C6 .073(2) .005(1) .019(2) .054(2) -.004(1) .080(2) O7 .118(2) .021(1) .004(2) .069(1) .013(1) .121(2) C8 .117(3) .027(2) -.004(2) .098(3) .013(2) .109(3) O9 .069(1) .0020(9) .006(1) .054(1) -.0044(9) .089(1) C10 .065(2) .000(1) .007(1) .064(2) -.003(1) .070(2) C11 .113(3) .002(2) .020(2) .093(2) -.002(2) .074(2) C12 .060(2) .003(1) .010(1) .058(1) .006(1) .068(2) N13 .053(1) .001(1) .015(1) .062(1) .003(1) .068(1) C14 .063(2) .002(1) .017(1) .043(1) .000(1) .068(2) N15 .063(1) -.009(1) .008(1) .066(1) .007(1) .067(1) C16 .079(2) .001(1) .025(1) .055(1) -.001(1) .069(2) C17 .031(7) -.003(3) .025(6) .059(3) .009(3) .075(4) C18 .086(6) .000(5) .016(5) .075(6) .000(4) .056(7) C19 .107(8) .010(5) .003(6) .087(6) .022(6) .074(8) C20 .11(1) .003(5) .009(7) .066(5) .010(6) .085(9) C21 .084(9) -.001(5) .006(5) .063(4) .007(5) .069(8) C22 .077(8) .002(4) .005(4) .064(4) .011(4) .059(6) C23 .129(6) -.017(4) .035(4) .062(4) -.008(4) .118(6) C117 .028(8) -.003(4) .026(6) .051(4) .005(3) .083(5) C118 .087(7) .003(6) .021(7) .074(7) .003(5) .066(9) C119 .11(1) .015(8) .014(8) .085(9) .026(9) .08(1) C120 .11(1) .007(6) .019(9) .059(5) .015(7) .11(1) C121 .10(1) -.004(5) .011(6) .056(4) .003(6) .10(1) C122 .08(1) -.004(5) .015(6) .051(4) .009(5) .082(9) C123 .17(1) .045(8) .014(8) .135(9) .065(7) .15(1) C24 .052(2) -.009(1) .009(1) .073(2) -.002(1) .056(1) C25 .075(2) -.003(2) .020(1) .085(2) .000(1) .065(2) C26 .093(2) -.018(2) .021(2) .107(3) .013(2) .061(2) C27 .087(2) -.023(2) .002(2) .089(2) .020(2) .086(2) C28 .097(3) -.001(2) .007(2) .067(2) -.001(2) .102(3) C29 .079(2) -.006(2) .017(2) .085(2) -.004(2) .066(2) C30 .138(4) -.027(3) .010(3) .128(4) .063(3) .141(4) S31 .0658(5) -.0093(4) .0099(3) .0869(5) .0133(3) .0639(4) O32 .084(2) .027(2) .035(2) .131(2) .059(2) .149(2) O33 .152(3) -.092(2) -.029(2) .145(2) .052(2) .114(2) O34 .198(3) .043(2) .023(2) .158(3) .016(2) .058(1) O35 .075(1) .000(1) .020(1) .084(1) .000(1) .087(1)