#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012326.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_2012326 _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 , H2 O' _chemical_formula_sum 'C26 H31 N3 O6' _chemical_formula_iupac 'C26 H29 N3 O5 , H2 O' _chemical_formula_weight 481.54 _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 18.6810(10) _cell_length_b 9.5650(10) _cell_length_c 14.8370(10) _cell_angle_alpha 90 _cell_angle_beta 111.904(7) _cell_angle_gamma 90 _cell_volume 2459.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.300 _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 .20910(10) .65699(18) -.24187(13) .0450(4) Uani d . 1 . . N N2 .21551(11) .50822(19) -.23485(15) .0520(5) Uani d . 1 . . N N36 .47146(11) .70613(19) .18844(13) .0444(4) Uani d . 1 . . N O20 .73325(10) .8984(2) .36369(14) .0631(5) Uani d . 1 . . O O21 .61993(10) .9142(2) .24154(13) .0739(6) Uani d . 1 . . O O32 .14828(13) .32933(18) -.20050(18) .0850(7) Uani d . 1 . . O O33 .13980(10) .82122(17) -.19702(15) .0660(5) Uani d . 1 . . O O35 .45948(9) .92269(15) .24674(11) .0534(4) Uani d . 1 . . O O37 .80719(12) .9319(2) .24565(18) .0747(6) Uani d . 1 . . O C3 .16194(15) .4545(3) -.2033(2) .0587(6) Uani d . 1 . . C C4 .12390(13) .5729(2) -.17191(18) .0516(6) Uani d . 1 . . C C5 .15534(13) .6992(2) -.20510(17) .0476(5) Uani d . 1 . . C C6 .28283(12) .7339(2) -.21603(16) .0461(5) Uani d . 1 . . C C7 .33114(12) .7256(2) -.10923(16) .0424(5) Uani d . 1 . . C C8 .33048(13) .8342(2) -.04800(17) .0498(6) Uani d . 1 . . C C9 .37475(13) .8312(2) .05066(17) .0491(6) Uani d . 1 . . C C10 .42171(12) .7168(2) .08979(16) .0412(5) Uani d . 1 . . C C11 .42244(12) .6065(2) .02945(16) .0441(5) Uani d . 1 . . C C12 .37805(13) .6109(2) -.06867(17) .0447(5) Uani d . 1 . . C C13 .54829(12) .7636(2) .35450(15) .0405(5) Uani d . 1 . . C C14 .62581(12) .8059(2) .38871(15) .0413(5) Uani d . 1 . . C C15 .67317(13) .7757(2) .48425(16) .0482(5) Uani d . 1 . . C C16 .64443(15) .7061(2) .54480(17) .0534(6) Uani d . 1 . . C C17 .56916(15) .6604(3) .51045(18) .0546(6) Uani d . 1 . . C C18 .52165(13) .6880(2) .41534(17) .0492(6) Uani d . 1 . . C C19 .65765(13) .8791(2) .32326(17) .0461(5) Uani d . 1 . . C C24 .24654(16) .4375(3) -.2992(2) .0681(8) Uani d . 1 . . C C25 .20546(19) .4738(4) -.4042(3) .0942(11) Uani d D 1 . . C C26 .1245(4) .3987(8) -.4314(4) .0898(11) Uani d PD .57 E 1 C C27 .0830(4) .4083(7) -.5413(4) .0898(11) Uani d PD .57 E 1 C C28 .15115(17) .5785(3) -.0595(2) .0712(8) Uani d D 1 . . C C29 .0881(5) .6323(15) -.0352(10) .129(3) Uani d PD .63 D 1 C C30 .0184(6) .5929(11) -.1157(7) .129(3) Uani d PD .63 D 1 C C31 .03508(15) .5652(3) -.2068(2) .0722(8) Uani d D 1 . . C C26' .1175(5) .4801(9) -.4639(6) .0898(11) Uani d PD .43 E 2 C C27' .0940(5) .3306(9) -.4895(6) .0898(11) Uani d PD .43 E 2 C C29' .0755(10) .581(3) -.0424(19) .129(3) Uani d PD .37 D 2 C C30' .0151(11) .523(2) -.1257(13) .129(3) Uani d PD .37 D 2 C C34 .49034(12) .8070(2) .25730(16) .0417(5) Uani d . 1 . . C H6A .2720 .8312 -.2344 .055 Uiso calc R 1 . . H H6B .3119 .6956 -.2525 .055 Uiso calc R 1 . . H H8 .2994 .9116 -.0737 .060 Uiso calc R 1 . . H H9 .3729 .9053 .0903 .059 Uiso calc R 1 . . H H11 .4531 .5288 .0553 .053 Uiso calc R 1 . . H H12 .3795 .5363 -.1082 .054 Uiso calc R 1 . . H H15 .7247 .8029 .5074 .058 Uiso calc R 1 . . H H16 .6761 .6900 .6092 .064 Uiso calc R 1 . . H H17 .5503 .6112 .5510 .065 Uiso calc R 1 . . H H18 .4711 .6553 .3919 .059 Uiso calc R 1 . . H H20 .753(2) .925(4) .316(3) .111(13) Uiso d . 1 . . H H24A .2434 .3373 -.2914 .082 Uiso calc R 1 . . H H24B .3006 .4617 -.2800 .082 Uiso calc R 1 . . H H25A .2331 .4384 -.4433 .113 Uiso calc R 1 C 1 H H25B .1993 .5742 -.4132 .113 Uiso calc R 1 C 1 H H26A .1317 .3016 -.4111 .108 Uiso calc PR .57 E 1 H H26B .0943 .4444 -.3990 .108 Uiso calc PR .57 E 1 H H27A .0337 .3630 -.5602 .135 Uiso calc PR .57 E 1 H H27B .1135 .3631 -.5725 .135 Uiso calc PR .57 E 1 H H27C .0758 .5047 -.5605 .135 Uiso calc PR .57 E 1 H H28A .1654 .4858 -.0323 .085 Uiso calc R 1 B 1 H H28B .1958 .6391 -.0330 .085 Uiso calc R 1 B 1 H H29A .0916 .7331 -.0280 .155 Uiso calc PR .63 D 1 H H29B .0887 .5914 .0249 .155 Uiso calc PR .63 D 1 H H30A -.0194 .6673 -.1283 .155 Uiso calc PR .63 D 1 H H30B -.0033 .5095 -.0987 .155 Uiso calc PR .63 D 1 H H26C .0904 .5200 -.4255 .108 Uiso calc PR .43 E 2 H H26D .1066 .5360 -.5220 .108 Uiso calc PR .43 E 2 H H27D .0396 .3263 -.5268 .135 Uiso calc PR .43 E 2 H H27E .1057 .2770 -.4310 .135 Uiso calc PR .43 E 2 H H27F .1217 .2930 -.5270 .135 Uiso calc PR .43 E 2 H H29C .0808 .5266 .0150 .155 Uiso calc PR .37 D 2 H H29D .0626 .6762 -.0319 .155 Uiso calc PR .37 D 2 H H30C -.0348 .5600 -.1319 .155 Uiso calc PR .37 D 2 H H30D .0138 .4217 -.1212 .155 Uiso calc PR .37 D 2 H H31A .0110 .6354 -.2559 .087 Uiso calc R 1 A 1 H H31B .0164 .4736 -.2333 .087 Uiso calc R 1 A 1 H H36 .4957(14) .619(3) .2035(18) .055(7) Uiso d . 1 . . H H37A .8276(19) 1.002(4) .231(2) .094(12) Uiso d . 1 . . H H37B .8247(19) .850(4) .235(2) .097(12) 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 .0445(10) .0367(9) .0517(11) -.0056(8) .0155(9) -.0038(8) N2 .0529(11) .0372(10) .0684(13) -.0032(8) .0254(10) -.0078(9) N36 .0489(10) .0348(9) .0436(10) .0041(8) .0103(8) -.0006(8) O20 .0503(10) .0775(13) .0597(11) -.0114(9) .0185(8) .0043(9) O21 .0600(11) .1109(16) .0482(10) -.0076(10) .0171(9) .0178(11) O32 .0988(15) .0388(10) .136(2) -.0097(10) .0649(15) -.0013(11) O33 .0706(11) .0418(9) .0971(14) .0047(8) .0447(11) .0038(9) O35 .0586(10) .0370(8) .0547(10) .0065(7) .0096(8) -.0026(7) O37 .0782(13) .0483(11) .1174(19) .0002(10) .0595(13) .0083(12) C3 .0582(14) .0439(13) .0753(18) -.0030(11) .0265(13) .0015(12) C4 .0483(12) .0453(12) .0612(15) -.0015(10) .0205(11) .0052(11) C5 .0440(12) .0425(12) .0549(14) -.0003(9) .0168(10) .0022(10) C6 .0428(11) .0435(12) .0508(13) -.0065(9) .0161(10) .0019(10) C7 .0391(11) .0373(11) .0494(13) -.0061(8) .0150(10) -.0005(9) C8 .0460(12) .0365(11) .0587(15) .0043(9) .0102(11) -.0002(10) C9 .0513(13) .0372(11) .0517(14) .0049(10) .0110(11) -.0061(10) C10 .0400(11) .0341(10) .0480(12) -.0037(8) .0146(9) -.0008(9) C11 .0465(12) .0326(10) .0525(13) .0014(9) .0174(10) .0027(9) C12 .0501(12) .0346(11) .0486(13) -.0014(9) .0176(10) -.0024(9) C13 .0442(11) .0344(10) .0442(12) .0039(9) .0181(9) -.0024(9) C14 .0456(11) .0358(10) .0429(12) .0026(9) .0171(9) -.0037(9) C15 .0493(13) .0473(13) .0446(13) .0045(10) .0135(10) -.0029(10) C16 .0665(15) .0516(13) .0401(12) .0091(11) .0174(11) .0031(10) C17 .0681(16) .0496(13) .0551(14) .0098(12) .0335(13) .0095(11) C18 .0485(12) .0452(12) .0573(15) .0057(10) .0237(11) .0047(11) C19 .0480(12) .0429(12) .0469(13) -.0015(10) .0172(10) -.0040(10) C24 .0651(16) .0517(15) .097(2) -.0040(12) .0405(16) -.0197(15) C25 .077(2) .120(3) .091(2) -.003(2) .0370(19) -.051(2) C26 .086(2) .107(4) .063(3) .002(2) .013(2) -.0032(18) C27 .086(2) .107(4) .063(3) .002(2) .013(2) -.0032(18) C28 .0757(18) .0744(19) .0662(18) .0026(15) .0297(15) .0116(15) C29 .090(3) .200(10) .118(3) -.021(5) .064(3) -.025(6) C30 .090(3) .200(10) .118(3) -.021(5) .064(3) -.025(6) C31 .0486(14) .0685(17) .096(2) -.0054(13) .0222(14) .0082(16) C26' .086(2) .107(4) .063(3) .002(2) .013(2) -.0032(18) C27' .086(2) .107(4) .063(3) .002(2) .013(2) -.0032(18) C29' .090(3) .200(10) .118(3) -.021(5) .064(3) -.025(6) C30' .090(3) .200(10) .118(3) -.021(5) .064(3) -.025(6) C34 .0433(11) .0338(10) .0480(12) -.0008(9) .0172(10) .0006(9) 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(2) ? N1 C5 . 1.371(3) ? N1 C6 . 1.480(3) ? N2 C3 . 1.354(3) ? N36 C10 . 1.415(3) ? N36 C34 . 1.353(3) ? N36 H36 . .93(3) ? O20 C19 . 1.325(3) ? O20 H20 . .94(4) ? O21 C19 . 1.201(3) ? O32 C3 . 1.228(3) ? O33 C5 . 1.219(3) ? O35 C34 . 1.231(2) ? C31 C30' . 1.444(13) ? C31 C30 . 1.519(7) ? C31 C4 . 1.545(3) ? C31 H31A . .9700 ? C31 H31B . .9700 ? C28 C29 . 1.449(9) ? C28 C29' . 1.527(12) ? C28 C4 . 1.552(4) ? C28 H28A . .9700 ? C28 H28B . .9700 ? C24 N2 . 1.455(3) ? C24 C25 . 1.498(4) ? C24 H24A . .9700 ? C24 H24B . .9700 ? C25 C26' . 1.550(8) ? C25 C26 . 1.586(7) ? C25 H25A . .9700 ? C25 H25B . .9700 ? C30 C29 . 1.450(9) ? C30 H30A . .9700 ? C30 H30B . .9700 ? C29 H29A . .9700 ? C29 H29B . .9700 ? C30' C29' . 1.438(13) ? C30' H30C . .9700 ? C30' H30D . .9700 ? C29' H29C . .9700 ? C29' H29D . .9700 ? C26 C27 . 1.525(7) ? C26 H26A . .9700 ? C26 H26B . .9700 ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? C26' C27' . 1.503(10) ? C26' H26C . .9700 ? C26' H26D . .9700 ? C27' H27D . .9600 ? C27' H27E . .9600 ? C27' H27F . .9600 ? C13 C18 . 1.386(3) ? C13 C14 . 1.403(3) ? C13 C34 . 1.503(3) ? C7 C8 . 1.383(3) ? C7 C12 . 1.393(3) ? C7 C6 . 1.505(3) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C14 C15 . 1.393(3) ? C14 C19 . 1.489(3) ? C11 C12 . 1.381(3) ? C11 C10 . 1.387(3) ? C11 H11 . .9300 ? C8 C9 . 1.387(3) ? C8 H8 . .9300 ? C5 C4 . 1.505(3) ? C15 C16 . 1.378(3) ? C15 H15 . .9300 ? C9 C10 . 1.387(3) ? C9 H9 . .9300 ? C12 H12 . .9300 ? C16 C17 . 1.376(4) ? C16 H16 . .9300 ? C17 C18 . 1.384(3) ? C17 H17 . .9300 ? C18 H18 . .9300 ? C4 C3 . 1.500(3) ? O37 H37A . .84(4) ? O37 H37B . .89(4) ? _cod_database_code 2012326