#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005223.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2005223 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _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 'C26 H21 Cl2 N5 O2' _chemical_formula_sum 'C26 H21 Cl2 N5 O2' _chemical_formula_weight 506.38 _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 7.411(2) _cell_length_b 11.784(2) _cell_length_c 13.989(4) _cell_angle_alpha 101.61(2) _cell_angle_beta 94.29(2) _cell_angle_gamma 92.15(2) _cell_volume 1191.6(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.411 _exptl_crystal_density_meas 1.4 _cell_measurement_temperature 294(1) 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 Cl1 1 .004(1) .85296(6) .54222(5) .0639(3) N1 1 .1453(3) .6549(2) .4932(1) .0418(5) C2 1 .1004(4) .7299(3) .5694(2) .0426(6) N3 1 .1173(3) .7249(2) .6626(1) .0445(5) C4 1 .1816(3) .6275(3) .6839(2) .0411(5) C5 1 .2251(3) .5348(3) .6076(2) .0392(5) C6 1 .2111(3) .5567(2) .5142(2) .0376(5) N41 1 .2070(4) .6184(2) .7788(2) .0507(6) C42 1 .1873(4) .7036(3) .8639(2) .0458(6) C43 1 .1253(4) .6655(3) .9435(2) .0506(6) C44 1 .1150(4) .7419(3) 1.0312(2) .0562(7) C45 1 .1625(4) .8579(3) 1.0421(2) .0591(7) C46 1 .2239(5) .8954(3) .9617(3) .0650(8) C47 1 .2372(5) .8189(3) .8732(3) .0598(8) C48 1 .1548(9) .9419(6) 1.1389(4) .090(1) N51 1 .2964(3) .4301(2) .6233(2) .0436(5) C52 1 .2342(4) .3589(3) .6801(2) .0422(6) O5 1 .1140(3) .3848(2) .7354(2) .0570(5) C53 1 .3201(4) .2453(3) .6709(2) .0408(6) C54 1 .4804(4) .2207(3) .6278(3) .0524(7) C55 1 .5491(5) .1121(3) .6196(3) .0594(8) C56 1 .4561(4) .0279(3) .6551(2) .0521(7) C57 1 .2970(5) .0510(3) .6994(3) .0560(7) C58 1 .2305(4) .1599(3) .7074(2) .0507(6) Cl2 1 .5368(1) -0.11000(6) .64291(6) .0728(3) C61 1 .2735(3) .4734(3) .4277(2) .0396(5) O6 1 .3604(3) .3887(2) .4372(1) .0512(5) N62 1 .2284(3) .5026(2) .3416(1) .0430(5) C63 1 .2716(3) .4441(3) .2474(2) .0416(6) C64 1 .2853(4) .3253(3) .2240(2) .0521(7) C65 1 .3226(4) .2744(3) .1301(3) .0563(7) C66 1 .3440(4) .3373(3) .0587(2) .0522(7) C67 1 .3306(4) .4558(3) .0844(2) .0556(7) C68 1 .2953(4) .5102(3) .1778(2) .0508(6) C69 1 .3754(6) .2786(5) -.0440(3) .071(1) H41 1 .206(4) .544(3) .786(2) .07(1) H51 1 .348(5) .395(3) .569(3) .08(1) H62 1 .172(4) .563(3) .342(2) .059(9) H43 1 .086(4) .584(3) .940(2) .06(1) H44 1 .074(4) .714(3) 1.085(3) .07(1) H46 1 .276(5) .980(4) .971(3) .09(1) H47 1 .276(5) .847(3) .816(3) .08(1) H481 1 .273(9) .975(5) 1.153(4) .13(2) H482 1 .140(9) .907(6) 1.191(6) .18(3) H483 1 .11(1) 1.008(7) 1.138(5) .19(3) H54 1 .546(4) .275(3) .602(2) .052(8) H55 1 .654(5) .098(3) .593(3) .07(1) H57 1 .230(4) -.012(3) .723(3) .07(1) H58 1 .117(5) .175(3) .738(3) .08(1) H64 1 .264(4) .279(3) .274(2) .058(9) H65 1 .329(5) .187(3) .113(3) .08(1) H67 1 .345(5) .502(3) .037(3) .07(1) H68 1 .292(4) .593(3) .192(2) .059(9) H691 1 .380(9) .333(6) -.089(5) .18(3) H692 1 .297(8) .226(5) -.071(4) .15(2) H693 1 .493(7) .250(4) -.052(4) .12(2) _cod_database_code 2005223