data_2005221 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2106 _journal_page_last 2111 _publ_section_title ; Orthorhombic and Triclinic Forms of 2-Chloro-5-p-toluoylamino-N-p-tolyl-4-p-tolylamino-6-pyrimidinecarboxamide and 2-Chloro-5-(p-chlorobenzoylamino)-N-p-tolyl-4-p-tolylamino-6- pyrimidinecarboxamide ; _chemical_formula_moiety 'C27 H24 Cl N5 O2' _chemical_formula_sum 'C27 H24 Cl N5 O2' _chemical_formula_weight 485.96 _symmetry_cell_setting orthorhombic 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 11.851(6) _cell_length_b 15.298(9) _cell_length_c 27.35(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 4958(5) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.302(2) _exptl_crystal_density_meas 1.3 _cell_measurement_temperature 303(2) 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 Cl 1 .03507(5) .77797(4) .07266(2) .0587(2) N1 1 .1835(2) .8256(1) .00806(6) .0474(4) C2 1 .1684(2) .8145(1) .05504(7) .0449(5) N3 1 .2376(2) .8285(1) .09155(6) .0483(4) C4 1 .3415(2) .8560(1) .08004(7) .0455(5) C5 1 .3736(2) .8658(1) .02981(7) .0427(5) C6 1 .2891(2) .8522(1) -.00418(7) .0434(5) N41 1 .4127(2) .8795(1) .11632(7) .0563(5) C42 1 .3950(2) .8837(2) .16726(8) .0537(6) C43 1 .4845(3) .9112(3) .1949(1) .087(1) C44 1 .4740(4) .9177(3) .2457(1) .099(1) C45 1 .3772(3) .8965(2) .26947(9) .0745(8) C46 1 .2906(4) .8702(3) .2414(1) .100(1) C47 1 .2962(3) .8638(3) .1908(1) .091(1) C48 1 .3654(6) .9025(5) .3245(1) .112(2) N51 1 .4794(1) .8964(1) .01386(7) .0467(4) C52 1 .5831(2) .8705(1) .02840(8) .0476(5) O5 1 .5988(1) .8280(1) .06602(6) .0639(5) C53 1 .6786(2) .8968(1) -.00360(8) .0486(5) C54 1 .6652(3) .9224(2) -.05200(8) .0537(6) C55 1 .7579(3) .9429(2) -.08016(9) .0610(6) C56 1 .8655(3) .9398(2) -.0610(1) .0665(7) C57 1 .8784(3) .9142(3) -.0132(1) .0818(9) C58 1 .7867(3) .8928(2) .0156(1) .0681(7) C59 1 .9659(4) .9643(4) -.0922(2) .097(1) C61 1 .3062(2) .8711(1) -.05775(7) .0463(5) O6 1 .3782(1) .9233(1) -.07164(6) .0603(5) N62 1 .2368(2) .8276(1) -.08745(6) .0540(5) C63 1 .2251(3) .8358(2) -0.13893(8) .0574(6) C64 1 .3073(4) .8729(3) -0.1684(1) .087(1) C65 1 .2863(5) .8795(3) -0.2184(1) .110(2) C66 1 .1892(5) .8507(3) -0.2395(1) .100(1) C67 1 .1103(4) .8127(3) -0.2097(1) .093(1) C68 1 .1283(3) .8047(2) -0.15992(9) .0683(7) C69 1 .168(1) .8609(6) -0.2940(1) .155(3) H41 1 .478(2) .881(2) .107(1) .059(8) H51 1 .468(2) .920(2) -.015(1) .061(8) H62 1 .191(2) .794(2) -.0735(9) .057(8) H43 1 .554(3) .926(3) .176(1) .12(1) H44 1 .539(5) .936(4) .262(2) .17(2) H46 1 .226(4) .854(3) .255(2) .16(2) H47 1 .229(3) .852(2) .174(1) .11(1) H481 1 .312(5) .875(4) .336(2) .15(2) H482 1 .365(4) .968(4) .337(2) .17(2) H483 1 .432(5) .884(4) .338(2) .16(2) H54 1 .593(3) .927(2) -.067(1) .08(1) H55 1 .740(3) .965(2) -0.115(1) .09(1) H57 1 .946(3) .908(2) .001(1) .11(1) H58 1 .795(3) .876(2) .051(1) .10(1) H591 1 1.041(4) .954(3) -.077(2) .13(2) H592 1 .976(4) 1.017(3) -.094(2) .14(2) H593 1 .967(4) .928(3) -0.120(2) .15(2) H64 1 .377(3) .889(2) -0.158(1) .10(1) H65 1 .345(4) .906(3) -0.237(2) .14(2) H67 1 .041(3) .791(2) -0.223(1) .09(1) H68 1 .068(3) .780(2) -0.136(1) .10(1) H691 1 .250(5) .850(4) -0.313(2) .18(2) H692 1 .165(6) .915(5) -0.304(3) .24(4) H693 1 .122(6) .820(4) -0.304(2) .19(3)