#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007263.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_2007263 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 633 _journal_page_last 635 _publ_section_title ; 9-(4-Methoxyphenyl)-10-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)- acridinedione ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'V.K. Ganesh' 'S.Banumathi' 'D.Velmurugan' 'N. Ramasubbu' 'V.T.Ramakrishnan' _chemical_formula_sum 'C26 H25 N O3' _chemical_formula_weight 399.47 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.6696(7) _cell_length_b 11.1396(7) _cell_length_c 21.1975(7) _cell_angle_alpha 90.00 _cell_angle_beta 92.49(2) _cell_angle_gamma 90.00 _cell_volume 2045.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.291 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0511 _refine_ls_wR_factor_obs .1522 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 .6512(2) .34541(14) .11347(8) .0408(4) Uani d . 1 . N C2 .5052(2) .3697(2) .08636(9) .0397(4) Uani d . 1 . C C3 .4377(3) .2784(2) .04063(10) .0516(5) Uani d . 1 . C C4 .2661(3) .2971(2) .02789(12) .0634(6) Uani d . 1 . C C5 .2273(3) .4255(3) .01468(11) .0608(6) Uani d . 1 . C C6 .2909(2) .5084(2) .06475(10) .0482(5) Uani d . 1 . C O6' .2277(2) .6049(2) .07441(8) .0678(5) Uani d . 1 . O C7 .4318(2) .4735(2) .10008(9) .0410(4) Uani d . 1 . C C8 .4975(2) .5598(2) .14925(9) .0413(4) Uani d . 1 . C C9 .6701(2) .5430(2) .15595(9) .0419(4) Uani d . 1 . C C10 .7636(3) .6470(2) .17471(11) .0555(6) Uani d . 1 . C O10' .7038(2) .7449(2) .18433(11) .0793(6) Uani d . 1 . O C11 .9357(3) .6313(3) .17984(14) .0698(7) Uani d . 1 . C C12 .9798(3) .5057(3) .19966(13) .0673(7) Uani d . 1 . C C13 .9067(2) .4131(2) .15565(11) .0552(6) Uani d . 1 . C C14 .7371(2) .4372(2) .14281(9) .0406(4) Uani d . 1 . C C15 .8082(3) .2071(2) .05425(12) .0670(7) Uani d . 1 . C C16 .8755(4) .0956(3) .04811(15) .0920(11) Uani d . 1 . C C17 .8547(4) .0081(2) .0930(2) .0776(8) Uani d . 1 . C C18 .7691(3) .0303(2) .1437(2) .0719(8) Uani d . 1 . C C19 .7006(3) .1420(2) .15023(12) .0591(6) Uani d . 1 . C C20 .7204(2) .2287(2) .10551(10) .0448(5) Uani d . 1 . C C21 .4224(2) .5478(2) .21265(9) .0398(4) Uani d . 1 . C C22 .4004(3) .4378(2) .24074(10) .0473(5) Uani d . 1 . C C23 .3294(3) .4265(2) .29792(10) .0499(5) Uani d . 1 . C C24 .2776(2) .5281(2) .32771(10) .0478(5) Uani d . 1 . C O24' .2030(2) .5279(2) .38333(8) .0679(5) Uani d . 1 . O C25 .3034(3) .6399(2) .30135(11) .0548(6) Uani d . 1 . C C26 .3757(3) .6488(2) .24480(11) .0502(5) Uani d . 1 . C C27 .1355(4) .4185(3) .40223(14) .0783(8) Uani d . 1 . C H31 .458(3) .197(3) .0567(13) .063(7) Uiso d . 1 . H H32 .490(4) .292(3) .0011(16) .081(9) Uiso d . 1 . H H41 .201(4) .272(3) .0674(15) .082(9) Uiso d . 1 . H H42 .227(3) .244(3) -.0094(15) .074(9) Uiso d . 1 . H H51 .113(3) .437(2) .0094(13) .065(8) Uiso d . 1 . H H52 .284(4) .453(3) -.0243(15) .094(10) Uiso d . 1 . H H81 .474(3) .639(2) .1355(11) .046(6) Uiso d . 1 . H H111 .976(3) .699(3) .2099(14) .075(8) Uiso d . 1 . H H112 .980(3) .647(3) .1357(14) .068(8) Uiso d . 1 . H H121 1.094(4) .495(3) .1997(15) .078(9) Uiso d . 1 . H H122 .943(4) .486(3) .2432(14) .071(9) Uiso d . 1 . H H131 .918(4) .332(3) .1733(15) .082(9) Uiso d . 1 . H H132 .956(4) .418(3) .1152(15) .087(10) Uiso d . 1 . H H151 .825(4) .271(3) .0232(15) .078(9) Uiso d . 1 . H H161 .931(5) .079(4) .0144(19) .124(13) Uiso d . 1 . H H171 .899(4) -.068(3) .0862(17) .104(11) Uiso d . 1 . H H181 .754(4) -.034(3) .1734(16) .098(11) Uiso d . 1 . H H191 .639(3) .161(3) .1882(13) .070(8) Uiso d . 1 . H H221 .439(4) .366(3) .2220(15) .081(9) Uiso d . 1 . H H231 .323(3) .346(3) .3170(14) .071(8) Uiso d . 1 . H H251 .271(3) .713(3) .3248(14) .078(9) Uiso d . 1 . H H261 .387(3) .726(3) .2271(14) .070(8) Uiso d . 1 . H H271 .077(4) .440(3) .4399(16) .093(10) Uiso d . 1 . H H272 .075(5) .387(4) .366(2) .124(13) Uiso d . 1 . H H273 .219(4) .366(3) .4116(14) .079(9) 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 .0407(8) .0372(8) .0442(9) .0052(7) -.0015(7) -.0012(7) C2 .0402(10) .0422(10) .0367(9) -.0005(8) .0011(7) .0036(8) C3 .0555(12) .0486(12) .0500(12) -.0029(10) -.0041(9) -.0053(9) C4 .0588(14) .071(2) .0591(14) -.0114(12) -.0110(11) -.0021(12) C5 .0464(12) .083(2) .0520(12) .0042(11) -.0071(10) .0041(12) C6 .0418(10) .0590(13) .0441(11) .0074(9) .0048(8) .0110(9) O6' .0609(10) .0715(11) .0706(11) .0262(9) -.0029(8) .0105(9) C7 .0391(10) .0438(10) .0401(9) .0036(8) .0023(8) .0064(8) C8 .0430(10) .0349(9) .0461(10) .0033(8) .0036(8) .0030(8) C9 .0429(10) .0413(10) .0418(10) -.0018(8) .0045(8) .0010(8) C10 .0582(13) .0476(12) .0611(13) -.0102(10) .0072(10) -.0006(10) O10' .0806(12) .0427(9) .115(2) -.0112(9) .0080(11) -.0088(10) C11 .0540(14) .074(2) .082(2) -.0225(12) .0097(12) -.0192(14) C12 .0424(12) .087(2) .072(2) -.0053(12) -.0059(11) -.0163(14) C13 .0376(10) .0646(14) .0631(13) .0035(10) -.0008(9) -.0069(11) C14 .0402(10) .0427(10) .0388(9) -.0007(8) .0013(8) .0010(8) C15 .083(2) .064(2) .0557(13) .0264(13) .0180(12) .0041(11) C16 .121(3) .080(2) .077(2) .049(2) .021(2) -.009(2) C17 .093(2) .0499(14) .089(2) .0300(14) -.010(2) -.0087(14) C18 .078(2) .0469(14) .090(2) .0084(12) -.0064(15) .0124(13) C19 .0664(14) .0495(13) .0621(14) .0091(11) .0091(11) .0098(11) C20 .0481(11) .0401(11) .0459(10) .0083(8) -.0019(8) -.0018(8) C21 .0388(9) .0360(10) .0446(10) .0034(7) -.0010(8) .0006(8) C22 .0553(12) .0338(10) .0534(12) .0074(8) .0079(9) -.0008(8) C23 .0564(12) .0426(11) .0510(12) .0032(9) .0054(9) .0024(9) C24 .0501(11) .0504(12) .0431(10) .0001(9) .0042(9) -.0050(9) O24' .0861(12) .0639(11) .0554(10) -.0061(9) .0236(9) -.0081(8) C25 .0682(14) .0438(11) .0527(12) .0044(10) .0081(10) -.0094(9) C26 .0580(13) .0368(10) .0559(12) .0015(9) .0044(10) -.0023(9) C27 .096(2) .075(2) .066(2) -.003(2) .0287(15) .0068(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 . 1.394(3) yes N1 C14 . 1.396(3) yes N1 C20 . 1.444(3) no C2 C7 . 1.357(3) yes C2 C3 . 1.505(3) no C3 C4 . 1.515(3) no C4 C5 . 1.493(4) no C5 C6 . 1.494(4) no C6 O6' . 1.227(3) no C6 C7 . 1.458(3) no C7 C8 . 1.511(3) yes C8 C9 . 1.508(3) yes C8 C21 . 1.525(3) no C9 C14 . 1.348(3) yes C9 C10 . 1.460(3) no C10 O10' . 1.229(3) no C10 C11 . 1.501(4) no C11 C12 . 1.506(4) no C12 C13 . 1.511(4) no C13 C14 . 1.508(3) no C15 C20 . 1.375(3) no C15 C16 . 1.382(4) no C16 C17 . 1.379(5) no C17 C18 . 1.356(5) no C18 C19 . 1.388(4) no C19 C20 . 1.370(3) no C21 C22 . 1.379(3) no C21 C26 . 1.385(3) no C22 C23 . 1.389(3) no C23 C24 . 1.381(3) no C24 O24' . 1.369(3) no C24 C25 . 1.387(3) no O24' C27 . 1.418(4) no C25 C26 . 1.380(3) no _cod_database_code 2007263