#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006869.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_2006869 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _publ_section_title ; 1-Benzoyl-5-hydroxy-2,4-diphenyl-5-propionyloxy-3-imidazoline ; loop_ _publ_author_name 'Bolte, Michael' _chemical_formula_sum 'C25 H22 N2 O4' _chemical_formula_weight 414.45 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.04100(10) _cell_length_b 9.93540(10) _cell_length_c 18.3966(3) _cell_angle_alpha 90 _cell_angle_beta 91.1970(10) _cell_angle_gamma 90 _cell_volume 1103.92(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.247 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .0442 _refine_ls_wR_factor_obs .1039 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .8633(3) .49008(17) .31439(9) .0403(4) Uani d . 1 . N C2 .7007(3) .4177(2) .33472(10) .0370(4) Uani d . 1 . C C3 .4916(3) .4337(2) .28633(10) .0365(4) Uani d . 1 . C N4 .5765(2) .52754(17) .23182(9) .0382(4) Uani d . 1 . N C5 .8021(3) .5745(2) .25268(11) .0392(5) Uani d . 1 . C H5 .9034 .5585 .2127 .047 Uiso calc R 1 . H C21 .7109(3) .3333(2) .40017(11) .0442(5) Uani d . 1 . C C22 .9014(4) .3348(3) .44423(14) .0629(7) Uani d . 1 . C H22 1.0206 .3885 .4315 .075 Uiso calc R 1 . H C23 .9149(5) .2581(4) .50597(15) .0836(9) Uani d . 1 . C H23 1.0437 .2599 .5345 .100 Uiso calc R 1 . H C24 .7418(6) .1789(4) .52630(17) .0851(10) Uani d . 1 . C H24 .7528 .1277 .5685 .102 Uiso calc R 1 . H C25 .5514(5) .1754(3) .48406(16) .0773(9) Uani d . 1 . C H25 .4339 .1210 .4976 .093 Uiso calc R 1 . H C26 .5336(4) .2526(3) .42135(14) .0592(6) Uani d . 1 . C H26 .4037 .2507 .3933 .071 Uiso calc R 1 . H O3 .3254(2) .48879(15) .32848(7) .0454(4) Uani d . 1 . O H3 .2040 .4677 .3112 .055 Uiso calc R 1 . H C31 .4208(4) .3015(2) .25006(11) .0450(5) Uani d . 1 . C O31 .2492(3) .24421(19) .26057(10) .0672(5) Uani d . 1 . O O32 .5820(3) .25731(17) .20823(9) .0558(4) Uani d . 1 . O C33 .5564(5) .1289(3) .17305(16) .0713(8) Uani d . 1 . C H33A .4274 .1292 .1408 .086 Uiso calc R 1 . H H33B .5388 .0582 .2088 .086 Uiso calc R 1 . H C34 .7612(7) .1070(4) .1311(2) .1113(13) Uani d . 1 . C H34A .7522 .0219 .1066 .167 Uiso calc R 1 . H H34B .8874 .1073 .1637 .167 Uiso calc R 1 . H H34C .7763 .1777 .0960 .167 Uiso calc R 1 . H C41 .4577(3) .5549(2) .17016(11) .0428(5) Uani d . 1 . C O41 .2682(2) .50924(18) .16202(8) .0555(4) Uani d . 1 . O C42 .5573(4) .6394(3) .11259(12) .0518(6) Uani d . 1 . C C43 .7589(4) .6063(4) .08145(13) .0745(9) Uani d . 1 . C H43 .8424 .5342 .0989 .089 Uiso calc R 1 . H C44 .8323(6) .6834(6) .02379(17) .1120(17) Uani d . 1 . C H44 .9670 .6624 .0030 .134 Uiso calc R 1 . H C45 .7121(10) .7893(6) -.0033(2) .129(2) Uani d . 1 . C H45 .7631 .8386 -.0425 .154 Uiso calc R 1 . H C46 .5153(10) .8219(5) .0282(2) .1201(16) Uani d . 1 . C H46 .4343 .8955 .0112 .144 Uiso calc R 1 . H C47 .4370(6) .7458(3) .08492(16) .0801(9) Uani d . 1 . C H47 .3009 .7668 .1047 .096 Uiso calc R 1 . H C51 .8148(3) .7202(2) .27594(11) .0430(5) Uani d . 1 . C C52 .6503(4) .7803(3) .31597(14) .0587(6) Uani d . 1 . C H52 .5207 .7331 .3250 .070 Uiso calc R 1 . H C53 .6760(5) .9084(3) .34248(19) .0759(8) Uani d . 1 . C H53 .5639 .9470 .3694 .091 Uiso calc R 1 . H C54 .8637(5) .9798(3) .3299(2) .0839(9) Uani d . 1 . C H54 .8803 1.0666 .3482 .101 Uiso calc R 1 . H C55 1.0275(5) .9227(3) .2901(2) .0853(10) Uani d . 1 . C H55 1.1552 .9715 .2808 .102 Uiso calc R 1 . H C56 1.0056(4) .7939(3) .26362(17) .0649(7) Uani d . 1 . C H56 1.1194 .7559 .2373 .078 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 .0281(8) .0450(10) .0479(9) -.0012(7) .0011(7) .0022(8) C2 .0315(10) .0391(11) .0404(11) .0011(8) .0031(8) -.0043(9) C3 .0274(9) .0424(11) .0398(10) -.0024(8) .0031(7) .0011(9) N4 .0271(8) .0449(10) .0425(9) -.0063(7) -.0023(7) -.0003(8) C5 .0237(9) .0490(12) .0448(11) -.0064(8) .0021(8) -.0007(9) C21 .0410(11) .0455(12) .0463(11) .0051(9) .0052(9) -.0003(10) C22 .0540(14) .0776(17) .0568(14) .0000(13) -.0050(11) .0111(14) C23 .081(2) .113(3) .0569(16) .013(2) -.0044(15) .0209(18) C24 .099(2) .095(3) .0618(17) .031(2) .0185(17) .0276(17) C25 .080(2) .076(2) .0766(19) .0012(16) .0319(16) .0253(16) C26 .0514(13) .0592(15) .0673(15) -.0042(12) .0123(11) .0090(13) O3 .0254(7) .0595(10) .0515(8) -.0017(7) .0040(6) -.0100(7) C31 .0431(12) .0471(12) .0450(12) -.0047(10) .0045(9) -.0020(10) O31 .0524(9) .0678(11) .0819(12) -.0312(9) .0120(8) -.0136(9) O32 .0544(9) .0505(9) .0630(10) -.0073(7) .0127(8) -.0130(8) C33 .090(2) .0572(16) .0670(17) -.0013(14) .0057(14) -.0184(14) C34 .133(3) .091(3) .112(3) .010(2) .039(2) -.039(2) C41 .0383(11) .0474(12) .0426(11) .0005(9) -.0001(8) -.0054(10) O41 .0314(8) .0737(11) .0611(9) -.0082(7) -.0071(6) -.0011(8) C42 .0493(13) .0617(15) .0440(12) -.0108(11) -.0086(10) .0030(11) C43 .0588(16) .119(3) .0464(14) -.0154(16) .0052(12) .0013(15) C44 .089(2) .196(5) .0513(18) -.058(3) .0103(16) .008(2) C45 .163(4) .161(5) .061(2) -.091(4) -.022(3) .040(3) C46 .162(4) .111(3) .086(2) -.030(3) -.030(3) .046(2) C47 .094(2) .076(2) .0696(17) -.0013(17) -.0185(15) .0172(16) C51 .0319(10) .0474(13) .0493(12) -.0045(9) -.0052(9) .0047(10) C52 .0456(13) .0569(15) .0739(16) -.0052(11) .0050(11) -.0106(13) C53 .0643(17) .0597(17) .103(2) .0054(14) -.0011(15) -.0193(15) C54 .078(2) .0450(16) .128(3) -.0031(14) -.0195(18) -.0136(17) C55 .0622(18) .0549(17) .139(3) -.0234(15) -.0025(18) .0025(18) C56 .0410(12) .0535(15) .100(2) -.0091(11) .0085(12) .0060(14) 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 C2 . 1.279(2) ? N1 C5 . 1.453(3) ? C2 C21 . 1.467(3) ? C2 C3 . 1.538(3) ? C3 O3 . 1.394(2) ? C3 N4 . 1.470(3) ? C3 C31 . 1.530(3) ? N4 C41 . 1.357(3) ? N4 C5 . 1.483(2) ? C5 C51 . 1.511(3) ? C21 C22 . 1.394(3) ? C21 C26 . 1.400(3) ? C22 C23 . 1.369(4) ? C23 C24 . 1.367(5) ? C24 C25 . 1.375(5) ? C25 C26 . 1.388(4) ? C31 O31 . 1.202(3) ? C31 O32 . 1.328(2) ? O32 C33 . 1.438(3) ? C33 C34 . 1.488(4) ? C41 O41 . 1.238(2) ? C41 C42 . 1.488(3) ? C42 C47 . 1.374(4) ? C42 C43 . 1.396(4) ? C43 C44 . 1.389(5) ? C44 C45 . 1.366(7) ? C45 C46 . 1.372(7) ? C46 C47 . 1.381(5) ? C51 C52 . 1.384(3) ? C51 C56 . 1.388(3) ? C52 C53 . 1.371(4) ? C53 C54 . 1.362(4) ? C54 C55 . 1.366(4) ? C55 C56 . 1.374(4) ?