data_2012324
_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
;
loop_
_publ_author_name
  'Cauvin, Christine'
  'Le Bourdonnec, Bertrand'
  'Norberg, Bernadette'
  "H\'enichart, Jean-Pierre"
  "Durant, Fran\,cois"
_chemical_formula_moiety  'C26 H28 N2 O5'
_chemical_formula_sum  'C26 H28 N2 O5'
_chemical_formula_iupac  'C26 H28 N2 O5'
_chemical_formula_weight  448.50
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.5300(10)
_cell_length_b  11.4690(10)
_cell_length_c  11.4910(10)
_cell_angle_alpha  109.589(8)
_cell_angle_beta  112.690(8)
_cell_angle_gamma  97.640(9)
_cell_volume  1150.02(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.295
_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  .72722(16)  .26599(15)  .84015(15)  .0503(4) Uani d . 1 . . N
  N2  .59599(16)  .16468(15)  .77948(15)  .0507(4) Uani d . 1 . . N
  O20  .83499(18)  -.50818(15)  .58895(17)  .0691(4) Uani d . 1 . . O
  O21  .9737(2)  -.31438(15)  .75704(15)  .0806(5) Uani d . 1 . . O
  O32  .37165(16)  .10416(15)  .59768(16)  .0702(4) Uani d . 1 . . O
  O33  .82428(18)  .41119(16)  .78013(17)  .0710(4) Uani d . 1 . . O
  O35 1.22986(17)  -.12416(17)  .78133(18)  .0868(6) Uani d . 1 . . O
  C3  .4987(2)  .16936(18)  .66293(19)  .0528(4) Uani d . 1 . . C
  C4  .5753(2)  .26530(18)  .63038(19)  .0518(4) Uani d . 1 . . C
  C5  .7218(2)  .32541(18)  .7557(2)  .0523(4) Uani d . 1 . . C
  C6  .8609(2)  .2599(2)  .93987(19)  .0552(5) Uani d . 1 . . C
  C7  .91829(19)  .15374(17)  .87804(18)  .0458(4) Uani d . 1 . . C
  C8  .8476(2)  .06586(18)  .73994(19)  .0520(4) Uani d . 1 . . C
  C9  .90627(19)  -.02782(18)  .68734(19)  .0499(4) Uani d . 1 . . C
  C10 1.03793(18)  -.03457(17)  .77244(19)  .0476(4) Uani d . 1 . . C
  C11 1.1093(2)  .05371(19)  .91154(19)  .0542(5) Uani d . 1 . . C
  C12 1.0504(2)  .14596(19)  .96411(19)  .0529(4) Uani d . 1 . . C
  C13 1.01546(19)  -.23084(18)  .56600(19)  .0502(4) Uani d . 1 . . C
  C14  .92682(19)  -.35290(18)  .52749(18)  .0481(4) Uani d . 1 . . C
  C15  .8484(2)  -.4396(2)  .3873(2)  .0574(5) Uani d . 1 . . C
  C16  .8570(2)  -.4038(2)  .2868(2)  .0664(6) Uani d . 1 . . C
  C17  .9430(3)  -.2832(3)  .3244(2)  .0685(6) Uani d . 1 . . C
  C18 1.0232(2)  -.1975(2)  .4630(2)  .0626(5) Uani d . 1 . . C
  C19  .9153(2)  -.38852(18)  .6366(2)  .0519(4) Uani d . 1 . . C
  C24  .5589(2)  .1155(2)  .8676(2)  .0597(5) Uani d . 1 . . C
  C25  .5446(3)  .2153(2)  .9840(2)  .0683(6) Uani d . 1 . . C
  C26  .4273(3)  .2748(3)  .9363(3)  .0742(6) Uani d . 1 . . C
  C27  .4133(4)  .3697(3) 1.0567(3)  .0941(8) Uani d . 1 . . C
  C28  .5888(3)  .1963(2)  .4951(2)  .0684(6) Uani d . 1 . . C
  C29  .4990(4)  .2386(4)  .3918(3)  .1090(12) Uani d . 1 . . C
  C30  .4234(4)  .3179(3)  .4467(3)  .1056(11) Uani d . 1 . . C
  C31  .4922(3)  .3618(2)  .6003(2)  .0683(6) Uani d . 1 . . C
  C34 1.1048(2)  -.13075(19)  .7155(2)  .0546(5) Uani d . 1 . . C
  H6A  .8445  .2469 1.0127  .066 Uiso calc R 1 . . H
  H6B  .9342  .3429  .9828  .066 Uiso calc R 1 . . H
  H8  .7594  .0694  .6812  .062 Uiso calc R 1 . . H
  H9  .8567  -.0865  .5941  .060 Uiso calc R 1 . . H
  H11 1.1979  .0506  .9700  .065 Uiso calc R 1 . . H
  H12 1.0992  .2035 1.0578  .063 Uiso calc R 1 . . H
  H15  .7904  -.5214  .3616  .069 Uiso calc R 1 . . H
  H16  .8045  -.4614  .1933  .080 Uiso calc R 1 . . H
  H17  .9473  -.2591  .2561  .082 Uiso calc R 1 . . H
  H18 1.0829  -.1168  .4874  .075 Uiso calc R 1 . . H
  H20  .838(3)  -.535(3)  .655(3)  .104(10) Uiso d . 1 . . H
  H24A  .6323  .0783  .9083  .072 Uiso calc R 1 . . H
  H24B  .4682  .0461  .8094  .072 Uiso calc R 1 . . H
  H25A  .5265  .1744 1.0398  .082 Uiso calc R 1 . . H
  H25B  .6358  .2840 1.0434  .082 Uiso calc R 1 . . H
  H26A  .3362  .2065  .8740  .089 Uiso calc R 1 . . H
  H26B  .4473  .3199  .8844  .089 Uiso calc R 1 . . H
  H27A  .3371  .4052 1.0213  .141 Uiso calc R 1 . . H
  H27B  .5026  .4385 1.1176  .141 Uiso calc R 1 . . H
  H27C  .3915  .3251 1.1072  .141 Uiso calc R 1 . . H
  H28A  .6886  .2210  .5132  .082 Uiso calc R 1 . . H
  H28B  .5546  .1028  .4612  .082 Uiso calc R 1 . . H
  H29A  .5599  .2874  .3681  .131 Uiso calc R 1 . . H
  H29B  .4302  .1631  .3076  .131 Uiso calc R 1 . . H
  H30A  .3228  .2686  .4056  .127 Uiso calc R 1 . . H
  H30B  .4277  .3925  .4247  .127 Uiso calc R 1 . . H
  H31A  .4194  .3607  .6324  .082 Uiso calc R 1 . . H
  H31B  .5578  .4493  .6470  .082 Uiso calc R 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  .0506(8)  .0512(8)  .0451(8)  .0209(7)  .0158(7)  .0211(7)
  N2  .0503(8)  .0521(8)  .0463(8)  .0201(7)  .0161(7)  .0226(7)
  O20  .0770(10)  .0649(9)  .0631(9)  .0124(8)  .0300(8)  .0307(8)
  O21  .1244(14)  .0620(9)  .0471(8)  .0262(9)  .0316(9)  .0238(7)
  O32  .0561(8)  .0680(9)  .0635(9)  .0178(7)  .0078(7)  .0254(7)
  O33  .0750(10)  .0686(9)  .0710(10)  .0164(8)  .0322(8)  .0348(8)
  O35  .0555(9)  .0882(12)  .0794(11)  .0383(8)  .0086(8)  .0137(9)
  C3  .0573(11)  .0500(10)  .0447(9)  .0269(8)  .0153(8)  .0183(8)
  C4  .0649(11)  .0498(10)  .0444(9)  .0319(9)  .0222(8)  .0221(8)
  C5  .0616(11)  .0496(10)  .0504(10)  .0263(9)  .0273(9)  .0213(8)
  C6  .0508(10)  .0615(11)  .0422(9)  .0236(9)  .0124(8)  .0176(8)
  C7  .0457(9)  .0482(9)  .0439(9)  .0161(7)  .0183(7)  .0219(7)
  C8  .0451(9)  .0546(10)  .0464(9)  .0206(8)  .0113(8)  .0196(8)
  C9  .0460(9)  .0465(9)  .0450(9)  .0153(7)  .0119(7)  .0161(7)
  C10  .0425(9)  .0465(9)  .0504(10)  .0138(7)  .0160(7)  .0230(8)
  C11  .0440(9)  .0609(11)  .0479(10)  .0199(8)  .0106(8)  .0232(9)
  C12  .0495(10)  .0594(11)  .0400(9)  .0179(8)  .0126(8)  .0187(8)
  C13  .0467(9)  .0548(10)  .0534(10)  .0258(8)  .0224(8)  .0246(8)
  C14  .0473(9)  .0543(10)  .0471(9)  .0254(8)  .0219(8)  .0225(8)
  C15  .0569(11)  .0590(11)  .0507(10)  .0207(9)  .0226(9)  .0186(9)
  C16  .0687(13)  .0788(15)  .0477(11)  .0253(11)  .0256(10)  .0227(10)
  C17  .0735(14)  .0885(16)  .0623(13)  .0341(12)  .0381(11)  .0413(12)
  C18  .0629(12)  .0660(12)  .0709(13)  .0251(10)  .0347(11)  .0358(11)
  C19  .0561(10)  .0530(10)  .0500(10)  .0264(9)  .0227(8)  .0237(8)
  C24  .0661(12)  .0593(11)  .0609(12)  .0255(10)  .0261(10)  .0347(10)
  C25  .0725(14)  .0792(15)  .0583(12)  .0245(12)  .0308(11)  .0335(11)
  C26  .0803(15)  .0774(15)  .0661(13)  .0305(12)  .0356(12)  .0269(12)
  C27  .103(2)  .0919(19)  .0842(18)  .0361(16)  .0506(16)  .0217(15)
  C28  .0931(16)  .0683(13)  .0513(11)  .0424(12)  .0353(11)  .0245(10)
  C29  .108(2)  .183(4)  .0621(15)  .077(2)  .0406(16)  .066(2)
  C30  .130(3)  .0799(17)  .0800(18)  .0537(18)  .0079(17)  .0429(15)
  C31  .0822(15)  .0634(12)  .0757(14)  .0467(11)  .0362(12)  .0387(11)
  C34  .0467(10)  .0547(10)  .0576(11)  .0215(8)  .0171(8)  .0241(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 . 1.426(2) ?
  N1 C5 . 1.350(2) ?
  N1 C6 . 1.461(2) ?
  N2 C3 . 1.360(2) ?
  N2 C24 . 1.458(2) ?
  O20 C19 . 1.315(2) ?
  O21 C19 . 1.196(2) ?
  O32 C3 . 1.223(2) ?
  O33 C5 . 1.228(2) ?
  O35 C34 . 1.216(2) ?
  O20 H20 .  .90(3) ?
  C3 C4 . 1.508(3) ?
  C7 C6 . 1.517(3) ?
  C7 C8 . 1.380(2) ?
  C7 C12 . 1.397(2) ?
  C9 C8 . 1.389(3) ?
  C9 C10 . 1.385(2) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.389(3) ?
  C10 C34 . 1.489(3) ?
  C13 C18 . 1.387(3) ?
  C13 C14 . 1.395(3) ?
  C13 C34 . 1.516(3) ?
  C15 C16 . 1.378(3) ?
  C15 C14 . 1.396(3) ?
  C15 H15 .  .9300 ?
  C19 C14 . 1.484(3) ?
  C5 C4 . 1.505(3) ?
  C24 C25 . 1.515(3) ?
  C24 H24A .  .9700 ?
  C24 H24B .  .9700 ?
  C11 C12 . 1.380(3) ?
  C11 H11 .  .9300 ?
  C8 H8 .  .9300 ?
  C12 H12 .  .9300 ?
  C18 C17 . 1.381(3) ?
  C18 H18 .  .9300 ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C4 C31 . 1.546(2) ?
  C4 C28 . 1.561(3) ?
  C16 C17 . 1.372(3) ?
  C16 H16 .  .9300 ?
  C25 C26 . 1.499(3) ?
  C25 H25A .  .9700 ?
  C25 H25B .  .9700 ?
  C17 H17 .  .9300 ?
  C28 C29 . 1.476(3) ?
  C28 H28A .  .9700 ?
  C28 H28B .  .9700 ?
  C31 C30 . 1.488(4) ?
  C31 H31A .  .9700 ?
  C31 H31B .  .9700 ?
  C26 C27 . 1.519(3) ?
  C26 H26A .  .9700 ?
  C26 H26B .  .9700 ?
  C30 C29 . 1.434(4) ?
  C30 H30A .  .9700 ?
  C30 H30B .  .9700 ?
  C27 H27A .  .9600 ?
  C27 H27B .  .9600 ?
  C27 H27C .  .9600 ?
  C29 H29A .  .9700 ?
  C29 H29B .  .9700 ?