#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012325.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_2012325 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1330 _journal_page_last 1332 _publ_section_title ; Structural analysis of pyrazolidine-3,5-dione angiotensin-II receptor antagonists ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Cauvin, Christine' 'Le Bourdonnec, Bertrand' 'Norberg, Bernadette' "H\'enichart, Jean-Pierre" "Durant, Fran\,cois" _chemical_formula_moiety 'C26 H29 N3 O5' _chemical_formula_sum 'C26 H29 N3 O5' _chemical_formula_iupac 'C26 H29 N3 O5' _chemical_formula_weight 463.52 _symmetry_cell_setting 'monoclinic' 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 16.1220(10) _cell_length_b 12.6820(10) _cell_length_c 11.9200(10) _cell_angle_alpha 90 _cell_angle_beta 97.139(7) _cell_angle_gamma 90 _cell_volume 2418.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.273 _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 N1 .75196(14) .31191(18) .08483(19) .0619(6) Uani d . 1 . . N N2 .79968(16) .3532(2) .1841(2) .0711(7) Uani d . 1 . . N N36 .42476(15) .24051(19) .4566(2) .0635(7) Uani d . 1 . . N O20 .26337(15) .4600(2) .5723(2) .0911(8) Uani d . 1 . . O O21 .37228(15) .43965(16) .47795(18) .0873(7) Uani d . 1 . . O O32 .92380(16) .3099(2) .2859(2) .1234(10) Uani d . 1 . . O O33 .74249(13) .15749(16) -.00985(18) .0826(6) Uani d . 1 . . O O35 .44966(17) .07812(17) .39129(19) .1074(9) Uani d . 1 . . O C3 .8656(2) .2876(3) .2159(3) .0824(9) Uani d . 1 . . C C4 .85237(18) .1871(2) .1481(3) .0717(8) Uani d . 1 . . C C5 .77823(18) .2137(2) .0653(3) .0637(8) Uani d . 1 . . C C6 .66386(17) .3412(2) .0633(2) .0673(8) Uani d . 1 . . C C7 .61228(16) .2987(2) .1503(2) .0604(7) Uani d . 1 . . C C8 .58653(17) .1939(2) .1468(2) .0658(8) Uani d . 1 . . C C9 .53781(17) .1562(2) .2241(2) .0647(8) Uani d . 1 . . C C10 .51285(17) .2207(2) .3085(2) .0573(7) Uani d . 1 . . C C11 .54011(17) .3241(2) .3132(2) .0643(8) Uani d . 1 . . C C12 .58881(17) .3625(2) .2349(2) .0640(8) Uani d . 1 . . C C13 .37666(17) .2158(2) .5437(2) .0558(7) Uani d . 1 . . C C14 .32692(17) .2943(2) .5838(2) .0575(7) Uani d . 1 . . C C15 .28030(18) .2703(2) .6713(2) .0702(8) Uani d . 1 . . C C16 .2830(2) .1721(3) .7187(3) .0791(9) Uani d . 1 . . C C17 .3327(2) .0958(2) .6800(3) .0766(9) Uani d . 1 . . C C18 .37901(18) .1157(2) .5927(2) .0656(8) Uani d . 1 . . C C19 .3244(2) .4031(2) .5385(3) .0655(8) Uani d . 1 . . C C24 .8091(2) .4681(2) .1897(3) .0834(10) Uani d . 1 . . C C25 .8529(2) .5140(3) .0956(3) .0857(10) Uani d . 1 . . C C26 .8598(2) .6339(3) .1031(3) .1074(12) Uani d . 1 . . C C27 .9102(3) .6808(3) .0196(3) .1346(16) Uani d . 1 . . C C28 .8321(3) .0929(3) .2237(3) .1151(13) Uani d . 1 . . C C29 .9029(4) .0215(4) .2255(6) .196(3) Uani d . 1 . . C C30 .9439(4) .0389(5) .1296(5) .178(2) Uani d . 1 . . C C31 .9306(2) .1511(3) .0975(3) .1104(13) Uani d . 1 . . C C34 .45959(18) .1732(2) .3879(2) .0650(8) Uani d . 1 . . C H6A .6410 .3152 -.0107 .081 Uiso calc R 1 . . H H6B .6595 .4175 .0618 .081 Uiso calc R 1 . . H H8 .6026 .1492 .0916 .079 Uiso calc R 1 . . H H9 .5210 .0860 .2202 .078 Uiso calc R 1 . . H H11 .5255 .3684 .3697 .077 Uiso calc R 1 . . H H12 .6061 .4325 .2393 .077 Uiso calc R 1 . . H H15 .2467 .3220 .6979 .084 Uiso calc R 1 . . H H16 .2514 .1571 .7769 .095 Uiso calc R 1 . . H H17 .3351 .0294 .7132 .092 Uiso calc R 1 . . H H18 .4117 .0627 .5666 .079 Uiso calc R 1 . . H H20 .264(2) .520(3) .545(3) .116(15) Uiso d . 1 . . H H24A .8404 .4868 .2618 .100 Uiso calc R 1 . . H H24B .7541 .4999 .1868 .100 Uiso calc R 1 . . H H25A .8223 .4948 .0233 .103 Uiso calc R 1 . . H H25B .9085 .4840 .0994 .103 Uiso calc R 1 . . H H26A .8040 .6638 .0916 .129 Uiso calc R 1 . . H H26B .8847 .6530 .1786 .129 Uiso calc R 1 . . H H27A .9107 .7561 .0274 .202 Uiso calc R 1 . . H H27B .8861 .6621 -.0554 .202 Uiso calc R 1 . . H H27C .9664 .6545 .0330 .202 Uiso calc R 1 . . H H28A .8259 .1168 .2995 .138 Uiso calc R 1 . . H H28B .7809 .0583 .1920 .138 Uiso calc R 1 . . H H29A .9415 .0331 .2935 .235 Uiso calc R 1 . . H H29B .8836 -.0509 .2260 .235 Uiso calc R 1 . . H H30A .9210 -.0066 .0680 .213 Uiso calc R 1 . . H H30B 1.0032 .0242 .1469 .213 Uiso calc R 1 . . H H31A .9224 .1586 .0159 .133 Uiso calc R 1 . . H H31B .9785 .1932 .1275 .133 Uiso calc R 1 . . H H36 .4257(19) .315(3) .447(2) .098(11) Uiso d . 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 N1 .0600(15) .0527(15) .0715(16) -.0045(12) .0024(12) -.0094(12) N2 .0702(17) .0648(17) .0766(17) -.0085(14) .0030(14) -.0116(13) N36 .0752(16) .0428(15) .0737(17) .0023(12) .0137(14) -.0032(13) O20 .1063(18) .0576(15) .1172(19) .0203(14) .0445(15) .0195(14) O21 .1162(18) .0525(13) .1016(17) .0067(12) .0470(16) .0109(11) O32 .1002(19) .140(2) .117(2) -.0145(17) -.0389(17) .0007(17) O33 .0890(15) .0594(13) .0989(16) -.0102(11) .0098(13) -.0181(12) O35 .172(2) .0478(14) .1143(19) -.0136(14) .0631(17) -.0133(12) C3 .070(2) .092(3) .082(2) -.010(2) -.0011(19) .008(2) C4 .0616(19) .068(2) .086(2) .0016(16) .0122(17) .0152(18) C5 .0654(19) .0530(19) .074(2) -.0086(16) .0128(17) -.0006(16) C6 .0634(19) .0598(19) .076(2) .0039(15) -.0006(16) .0027(15) C7 .0534(16) .0555(18) .0702(19) .0058(14) -.0003(15) .0031(16) C8 .0644(18) .059(2) .074(2) .0008(15) .0100(16) -.0069(15) C9 .0698(19) .0443(17) .079(2) .0005(14) .0042(17) -.0052(15) C10 .0621(17) .0433(17) .0640(17) .0066(14) -.0016(14) -.0003(14) C11 .0706(19) .0465(18) .075(2) .0063(15) .0075(17) -.0023(14) C12 .0643(19) .0462(17) .080(2) .0015(14) .0015(17) .0001(16) C13 .0567(16) .0472(17) .0615(18) -.0050(14) -.0004(14) -.0024(14) C14 .0660(18) .0440(17) .0612(17) -.0019(14) .0035(15) -.0006(14) C15 .077(2) .059(2) .076(2) .0031(16) .0146(18) .0026(16) C16 .090(2) .065(2) .085(2) -.0014(19) .0197(19) .0168(18) C17 .089(2) .0531(19) .088(2) -.0036(18) .010(2) .0160(17) C18 .074(2) .0490(18) .072(2) .0017(15) .0019(17) .0033(15) C19 .076(2) .0513(19) .069(2) .0047(17) .0119(17) -.0026(15) C24 .088(2) .069(2) .092(2) -.0104(18) .008(2) -.0254(18) C25 .084(2) .074(2) .099(2) -.0143(18) .013(2) -.0085(19) C26 .102(3) .081(3) .139(3) -.016(2) .012(3) -.003(2) C27 .129(3) .117(4) .159(4) -.033(3) .023(3) .029(3) C28 .134(3) .096(3) .115(3) -.015(3) .014(3) .042(2) C29 .147(5) .120(5) .309(9) .018(4) -.016(5) .100(5) C30 .174(6) .130(5) .229(7) .078(4) .027(5) .023(4) C31 .079(2) .129(4) .126(3) .011(2) .024(2) .016(3) C34 .079(2) .0463(19) .068(2) .0000(16) .0047(17) -.0036(15) 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 N1 N2 . 1.429(3) ? N1 C5 . 1.345(3) ? N1 C6 . 1.460(3) ? N2 C3 . 1.366(4) ? N2 C24 . 1.466(4) ? N36 C13 . 1.407(3) ? N36 C34 . 1.352(3) ? N36 H36 . .95(3) ? O20 C19 . 1.322(3) ? O21 C19 . 1.213(3) ? O20 H20 . .83(4) ? O32 C3 . 1.209(3) ? O33 C5 . 1.231(3) ? O35 C34 . 1.218(3) ? C8 C9 . 1.369(4) ? C8 C7 . 1.392(4) ? C8 H8 . .9300 ? C10 C11 . 1.382(4) ? C10 C9 . 1.394(3) ? C11 C12 . 1.380(3) ? C11 H11 . .9300 ? C14 C15 . 1.393(4) ? C14 C13 . 1.399(4) ? C14 C19 . 1.480(4) ? C5 C4 . 1.491(4) ? C9 H9 . .9300 ? C13 C18 . 1.396(4) ? C7 C12 . 1.382(3) ? C7 C6 . 1.507(4) ? C16 C15 . 1.366(4) ? C16 C17 . 1.372(4) ? C16 H16 . .9300 ? C17 C18 . 1.377(4) ? C17 H17 . .9300 ? C18 H18 . .9300 ? C12 H12 . .9300 ? C15 H15 . .9300 ? C4 C3 . 1.510(4) ? C4 C31 . 1.533(4) ? C4 C28 . 1.555(4) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C24 C25 . 1.514(4) ? C24 H24A . .9700 ? C24 H24B . .9700 ? C25 C26 . 1.525(4) ? C25 H25A . .9700 ? C25 H25B . .9700 ? C28 C29 . 1.455(6) ? C28 H28A . .9700 ? C28 H28B . .9700 ? C31 C30 . 1.482(6) ? C31 H31A . .9700 ? C31 H31B . .9700 ? C26 C27 . 1.486(4) ? C26 H26A . .9700 ? C26 H26B . .9700 ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? C29 C30 . 1.408(6) ? C34 C10 . 1.482(4) ? C29 H29A . .9700 ? C29 H29B . .9700 ? C30 H30A . .9700 ? C30 H30B . .9700 ? _cod_database_code 2012325