data_2012106 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 861 _journal_page_last 864 _publ_section_title ; A series of three (E)-2-alkylidene-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline compounds ; loop_ _publ_author_name 'Banerjee, Surajit' 'Mukherjee, Alok K.' 'Mukhopadhyay, Rupa' 'Kundu, Nitya G.' 'Welch, Alan J.' _chemical_name_common '2-[(4-chlorophenyl)methylidene]-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline' _chemical_formula_moiety 'C29 H25 Cl N2 O4 S2' _chemical_formula_sum 'C29 H25 Cl N2 O4 S2' _chemical_formula_weight 565.08 _chemical_melting_point '418(1) K' _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 10.5361(10) _cell_length_b 24.040(3) _cell_length_c 10.6146(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.863(10) _cell_angle_gamma 90.00 _cell_volume 2682.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.399 _diffrn_ambient_temperature 293(2) 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 .79678(8) .80715(4) .70774(8) .0515(3) Uani d . 1 . . S S2 1.25270(9) .88794(4) .49271(9) .0551(3) Uani d . 1 . . S Cl 1.29786(10) 1.03411(5) 1.06057(10) .0794(3) Uani d . 1 . . Cl N1 .9534(2) .81839(10) .6901(2) .0405(7) Uani d . 1 . . N N2 1.1048(2) .86253(11) .4948(2) .0442(7) Uani d . 1 . . N O1 .7743(2) .74912(10) .6882(2) .0666(7) Uani d . 1 . . O O2 .7714(2) .83227(12) .8241(2) .0692(8) Uani d . 1 . . O O3 1.3113(2) .85966(12) .3922(2) .0740(8) Uani d . 1 . . O O4 1.2390(2) .94674(10) .4888(2) .0696(7) Uani d . 1 . . O C1 1.0208(3) .78266(14) .6095(3) .0410(8) Uani d . 1 . . C C2 1.0228(3) .72568(15) .6330(3) .0537(9) Uani d . 1 . . C H2 .9791 .7115 .6992 .064 Uiso calc R 1 . . H C3 1.0887(4) .68992(16) .5595(4) .0635(10) Uani d . 1 . . C H3 1.0923 .6521 .5783 .076 Uiso calc R 1 . . H C4 1.1493(4) .71043(17) .4582(4) .0637(11) Uani d . 1 . . C H4 1.1891 .6861 .4053 .076 Uiso calc R 1 . . H C5 1.1511(3) .76653(17) .4350(3) .0579(10) Uani d . 1 . . C H5 1.1927 .7799 .3666 .069 Uiso calc R 1 . . H C6 1.0913(3) .80387(14) .5125(3) .0402(8) Uani d . 1 . . C C7 1.0123(3) .89753(13) .5596(3) .0454(8) Uani d . 1 . . C H7A .9321 .8983 .5092 .054 Uiso calc R 1 . . H H7B 1.0442 .9353 .5662 .054 Uiso calc R 1 . . H C8 .9901(3) .87636(13) .6887(3) .0383(8) Uani d . 1 . . C C9 1.0014(3) .90398(13) .7972(3) .0435(8) Uani d . 1 . . C H9 .9824 .8839 .8684 .052 Uiso calc R 1 . . H C10 1.0403(3) .96234(13) .8197(3) .0418(8) Uani d . 1 . . C C11 .9944(3) 1.00757(14) .7489(3) .0524(9) Uani d . 1 . . C H11 .9330 1.0022 .6829 .063 Uiso calc R 1 . . H C12 1.0395(4) 1.06075(15) .7761(3) .0599(10) Uani d . 1 . . C H12 1.0065 1.0908 .7293 .072 Uiso calc R 1 . . H C13 1.1327(4) 1.06966(16) .8715(3) .0579(10) Uani d . 1 . . C H13 1.1643 1.1052 .8882 .069 Uiso calc R 1 . . H C14 1.1778(3) 1.02504(15) .9414(3) .0489(9) Uani d . 1 . . C C15 1.1309(3) .97212(14) .9175(3) .0445(8) Uani d . 1 . . C H15 1.1607 .9427 .9680 .053 Uiso calc R 1 . . H C16 .7182(3) .84430(14) .5840(3) .0459(8) Uani d . 1 . . C C17 .7080(3) .82139(14) .4634(3) .0513(9) Uani d . 1 . . C H17 .7385 .7858 .4491 .062 Uiso calc R 1 . . H C18 .6519(3) .85249(15) .3650(3) .0549(10) Uani d . 1 . . C H18 .6446 .8373 .2842 .066 Uiso calc R 1 . . H C19 .6063(3) .90553(15) .3838(3) .0520(9) Uani d . 1 . . C C20 .6196(3) .92772(14) .5035(4) .0565(10) Uani d . 1 . . C H20 .5899 .9635 .5172 .068 Uiso calc R 1 . . H C21 .6763(3) .89795(15) .6041(3) .0547(10) Uani d . 1 . . C H21 .6861 .9138 .6841 .066 Uiso calc R 1 . . H C22 .5420(4) .93897(16) .2771(4) .0731(12) Uani d . 1 . . C H22A .4990 .9142 .2174 .110 Uiso calc R 1 . . H H22B .6047 .9600 .2359 .110 Uiso calc R 1 . . H H22C .4814 .9639 .3103 .110 Uiso calc R 1 . . H C23 1.3329(3) .86890(14) .6368(3) .0460(8) Uani d . 1 . . C C24 1.3838(3) .81639(16) .6513(4) .0619(10) Uani d . 1 . . C H24 1.3782 .7912 .5847 .074 Uiso calc R 1 . . H C25 1.4437(3) .80171(16) .7672(4) .0602(10) Uani d . 1 . . C H25 1.4773 .7661 .7780 .072 Uiso calc R 1 . . H C26 1.4545(3) .83865(17) .8667(3) .0554(10) Uani d . 1 . . C C27 1.4046(3) .89139(16) .8488(4) .0588(10) Uani d . 1 . . C H27 1.4125 .9171 .9143 .071 Uiso calc R 1 . . H C28 1.3429(3) .90640(15) .7349(4) .0559(10) Uani d . 1 . . C H28 1.3083 .9418 .7245 .067 Uiso calc R 1 . . H C29 1.5181(4) .82181(19) .9927(4) .0798(13) Uani d . 1 . . C H29A 1.5429 .7834 .9896 .120 Uiso calc R 1 . . H H29B 1.4598 .8268 1.0574 .120 Uiso calc R 1 . . H H29C 1.5921 .8445 1.0110 .120 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 .0455(5) .0625(6) .0474(5) -.0109(5) .0101(4) .0032(5) S2 .0421(5) .0667(7) .0570(6) -.0143(5) .0076(4) .0087(5) Cl .0668(7) .0947(8) .0752(7) -.0125(6) -.0062(6) -.0280(6) N1 .0375(15) .0463(17) .0381(15) -.0098(13) .0044(12) .0005(13) N2 .0357(15) .0551(18) .0419(15) -.0071(14) .0036(13) .0017(13) O1 .0583(16) .0590(17) .0830(19) -.0222(13) .0078(14) .0115(14) O2 .0546(16) .106(2) .0491(15) -.0106(15) .0192(12) -.0031(14) O3 .0542(16) .108(2) .0628(16) -.0198(16) .0260(14) -.0100(15) O4 .0586(16) .0628(17) .0872(19) -.0151(14) .0031(14) .0250(15) C1 .0385(19) .048(2) .0354(17) -.0041(16) -.0018(15) -.0047(16) C2 .052(2) .051(2) .058(2) -.0125(19) .0013(18) -.0060(19) C3 .063(3) .052(2) .075(3) -.006(2) .001(2) -.017(2) C4 .048(2) .071(3) .074(3) .000(2) .013(2) -.025(2) C5 .043(2) .076(3) .055(2) -.006(2) .0061(18) -.015(2) C6 .0316(17) .051(2) .0375(18) -.0038(16) -.0013(14) -.0061(16) C7 .0392(19) .052(2) .0444(19) -.0016(17) -.0029(16) .0093(16) C8 .0338(17) .042(2) .0393(18) .0002(16) -.0004(14) .0056(16) C9 .040(2) .047(2) .0434(19) -.0013(16) .0008(16) .0046(16) C10 .048(2) .044(2) .0340(17) .0024(17) .0072(16) -.0008(16) C11 .061(2) .052(2) .044(2) .008(2) .0012(18) .0019(18) C12 .080(3) .049(2) .052(2) .015(2) .014(2) .0062(19) C13 .064(3) .051(2) .060(2) -.001(2) .016(2) -.007(2) C14 .044(2) .059(2) .0440(19) -.0060(19) .0061(17) -.0101(19) C15 .045(2) .049(2) .0396(19) .0063(18) .0057(17) .0029(16) C16 .0325(19) .052(2) .054(2) -.0078(17) .0070(16) -.0013(18) C17 .051(2) .047(2) .056(2) -.0034(18) .0025(18) -.0090(18) C18 .053(2) .059(2) .053(2) -.005(2) .0027(19) -.0080(19) C19 .043(2) .050(2) .064(2) -.0056(18) .0094(18) -.0012(19) C20 .052(2) .037(2) .082(3) .0044(18) .016(2) -.013(2) C21 .046(2) .061(3) .057(2) -.0043(19) .0088(18) -.014(2) C22 .070(3) .069(3) .082(3) .003(2) .011(2) .017(2) C23 .0331(18) .049(2) .057(2) -.0104(17) .0064(16) -.0045(18) C24 .046(2) .057(3) .082(3) -.003(2) -.004(2) -.019(2) C25 .043(2) .058(2) .079(3) .0032(19) -.002(2) -.006(2) C26 .035(2) .067(3) .065(3) -.0043(19) .0102(19) .007(2) C27 .045(2) .065(3) .067(3) -.005(2) .002(2) -.013(2) C28 .038(2) .053(2) .076(3) -.0013(18) .0016(19) -.004(2) C29 .065(3) .099(3) .074(3) .003(3) -.001(2) .010(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 O2 . 1.417(2) yes S1 O1 . 1.428(3) yes S1 N1 . 1.695(3) yes S1 C16 . 1.750(3) yes S2 O4 . 1.421(3) yes S2 O3 . 1.439(3) yes S2 N2 . 1.675(3) yes S2 C23 . 1.758(3) yes Cl C14 . 1.741(3) yes N1 C1 . 1.434(4) no N1 C8 . 1.447(4) yes N2 C6 . 1.431(4) no N2 C7 . 1.491(4) yes C1 C2 . 1.392(5) no C1 C6 . 1.405(4) no C2 C3 . 1.380(5) no C2 H2 . .9300 no C3 C4 . 1.378(5) no C3 H3 . .9300 no C4 C5 . 1.371(5) no C4 H4 . .9300 no C5 C6 . 1.396(4) no C5 H5 . .9300 no C7 C8 . 1.494(4) yes C7 H7A . .9700 no C7 H7B . .9700 no C8 C9 . 1.328(4) yes C9 C10 . 1.476(4) yes C9 H9 . .9300 no C10 C15 . 1.383(4) no C10 C11 . 1.390(4) no C11 C12 . 1.387(5) no C11 H11 . .9300 no C12 C13 . 1.380(5) no C12 H12 . .9300 no C13 C14 . 1.371(5) no C13 H13 . .9300 no C14 C15 . 1.382(5) no C15 H15 . .9300 no C16 C21 . 1.384(5) no C16 C17 . 1.391(4) no C17 C18 . 1.385(5) no C17 H17 . .9300 no C18 C19 . 1.382(5) no C18 H18 . .9300 no C19 C20 . 1.376(5) no C19 C22 . 1.511(5) no C20 C21 . 1.387(5) no C20 H20 . .9300 no C21 H21 . .9300 no C22 H22A . .9600 no C22 H22B . .9600 no C22 H22C . .9600 no C23 C28 . 1.376(5) no C23 C24 . 1.376(5) no C24 C25 . 1.390(5) no C24 H24 . .9300 no C25 C26 . 1.378(5) no C25 H25 . .9300 no C26 C27 . 1.381(5) no C26 C29 . 1.510(5) no C27 C28 . 1.382(5) no C27 H27 . .9300 no C28 H28 . .9300 no C29 H29A . .9600 no C29 H29B . .9600 no C29 H29C . .9600 no