data_2005222 _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 triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.375(2) _cell_length_b 11.888(6) _cell_length_c 14.103(6) _cell_angle_alpha 101.34(4) _cell_angle_beta 94.75(3) _cell_angle_gamma 91.20(3) _cell_volume 1207.2(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_meas 1.33 _cell_measurement_temperature 298(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 .0127(1) .85314(5) .53968(5) .0659(3) N1 1 .1484(3) .6539(1) .4922(1) .0443(4) C2 1 .1031(3) .7279(2) .5672(2) .0449(5) N3 1 .1168(3) .7227(2) .6597(1) .0463(5) C4 1 .1785(3) .6246(2) .6817(1) .0437(5) C5 1 .2230(3) .5327(2) .6066(2) .0409(5) C6 1 .2124(3) .5546(2) .5138(2) .0403(5) N41 1 .1990(3) .6148(2) .7755(1) .0525(5) C42 1 .1781(4) .6976(2) .8600(2) .0476(5) C43 1 .1260(4) .6569(3) .9403(2) .0528(6) C44 1 .1156(4) .7316(3) 1.0277(2) .0596(7) C45 1 .1548(4) .8474(3) 1.0386(2) .0605(7) C46 1 .2045(5) .8863(3) .9578(2) .0693(8) C47 1 .2167(5) .8132(3) .8696(2) .0625(7) C48 1 .1497(8) .9284(4) 1.1359(3) .093(1) N51 1 .2941(3) .4284(2) .6228(1) .0451(4) C52 1 .2334(3) .3584(2) .6800(2) .0446(5) O5 1 .1129(3) .3846(1) .7344(1) .0593(5) C53 1 .3229(3) .2465(2) .6718(1) .0431(5) C54 1 .4845(4) .2223(2) .6301(2) .0551(6) C55 1 .5572(4) .1150(3) .6238(2) .0615(7) C56 1 .4699(4) .0288(2) .6583(2) .0551(6) C57 1 .3100(4) .0542(3) .7008(2) .0609(7) C58 1 .2373(4) .1610(2) .7076(2) .0555(6) C59 1 .5458(6) -.0892(3) .6494(3) .0771(9) C61 1 .2761(3) .4720(2) .4288(1) .0413(5) O6 1 .3628(3) .3872(1) .4390(1) .0540(4) N62 1 .2321(3) .5015(2) .3428(1) .0446(4) C63 1 .2769(3) .4432(2) .2504(2) .0441(5) C64 1 .2900(4) .3252(2) .2274(2) .0539(6) C65 1 .3239(4) .2734(3) .1347(2) .0590(6) C66 1 .3467(4) .3358(3) .0627(2) .0547(6) C67 1 .3350(4) .4534(3) .0878(2) .0582(6) C68 1 .3008(4) .5074(3) .1804(2) .0540(6) C69 1 .3767(6) .2771(4) -.0387(3) .0771(9) H41 1 .202(4) .544(3) .784(2) .074(9) H51 1 .350(4) .398(2) .571(2) .067(9) H62 1 .172(3) .565(2) .347(2) .050(7) H43 1 .101(4) .572(2) .932(2) .060(8) H44 1 .080(4) .700(3) 1.083(2) .09(1) H46 1 .239(4) .963(3) .961(2) .09(1) H47 1 .259(4) .843(3) .817(2) .072(9) H481 1 .160(6) 1.003(4) 1.130(3) .14(2) H482 1 .208(8) .897(5) 1.191(4) .18(2) H483 1 .02(1) .934(6) 1.169(5) .22(3) H54 1 .552(4) .280(3) .603(2) .071(9) H55 1 .668(5) .098(3) .591(2) .09(1) H57 1 .245(4) -.001(3) .729(2) .09(1) H58 1 .124(5) .177(3) .737(2) .08(1) H591 1 .517(7) -0.127(5) .698(4) .16(2) H592 1 .545(8) -0.121(5) .585(4) .17(2) H593 1 .679(8) -.084(5) .660(4) .17(2) H64 1 .265(4) .282(2) .271(2) .062(8) H65 1 .326(5) .193(3) .119(2) .09(1) H67 1 .349(4) .496(2) .037(2) .065(8) H68 1 .295(4) .592(3) .197(2) .076(9) H691 1 .315(8) .208(5) -.057(4) .16(2) H692 1 .491(8) .259(4) -.047(4) .16(2) H693 1 .313(6) .306(4) -.086(3) .13(2)