#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200265.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_2200265 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o383 _journal_page_last o385 _publ_section_title ; 9-(4-Chlorophenyl)-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine- 1,8-dione ; loop_ _publ_author_name 'Tu, Shu-Jiang' 'Deng, Xu' 'Du, Miao' 'Fang, Ya-Yin' 'Guo, Ya-Mei' 'Liu, Xiao-Hong' _chemical_formula_moiety 'C23 H26 Cl N O2' _chemical_formula_sum 'C23 H26 Cl N O2' _chemical_formula_iupac 'C23 H26 Cl N O2' _chemical_formula_weight 383.90 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 14.125(3) _cell_length_b 14.118(3) _cell_length_c 10.719(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2137.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.193 _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 Cl1 .19784(19) .1389(2) .9628(2) .1191(12) Uani d . 1 . . Cl O1 .3780(4) .5131(3) .6853(5) .0683(14) Uani d . 1 . . O O2 .2317(3) .2663(3) .3833(5) .0629(13) Uani d . 1 . . O N1 .5554(3) .3006(3) .4412(6) .0525(14) Uani d . 1 . . N H1A .6112 .2808 .4226 .063 Uiso calc R 1 . . H C1 .4562(5) .4831(5) .6499(6) .0514(16) Uani d . 1 . . C C2 .5476(5) .5274(5) .6934(7) .066(2) Uani d . 1 . . C H2A .5687 .4944 .7677 .079 Uiso calc R 1 . . H H2B .5353 .5927 .7164 .079 Uiso calc R 1 . . H C3 .6271(5) .5257(5) .5977(6) .0549(16) Uani d . 1 . . C C4 .6387(4) .4260(5) .5504(8) .0570(18) Uani d . 1 . . C H4A .6722 .3894 .6130 .068 Uiso calc R 1 . . H H4B .6779 .4275 .4761 .068 Uiso calc R 1 . . H C5 .5472(4) .3759(4) .5195(6) .0448(14) Uani d . 1 . . C C6 .4622(4) .4019(4) .5649(6) .0436(14) Uani d . 1 . . C C7 .3718(4) .3501(4) .5316(6) .0471(14) Uani d . 1 . . C H7A .3258 .3969 .5017 .057 Uiso calc R 1 . . H C8 .3911(4) .2809(4) .4267(5) .0417(13) Uani d . 1 . . C C9 .4812(4) .2562(4) .3920(6) .0472(14) Uani d . 1 . . C C10 .5027(5) .1841(5) .2929(7) .0590(17) Uani d . 1 . . C H10A .5598 .1501 .3158 .071 Uiso calc R 1 . . H H10B .5148 .2167 .2149 .071 Uiso calc R 1 . . H C11 .4225(5) .1130(5) .2736(7) .0573(17) Uani d . 1 . . C C12 .3301(5) .1689(5) .2601(7) .0572(17) Uani d . 1 . . C H12A .3311 .2019 .1808 .069 Uiso calc R 1 . . H H12B .2778 .1244 .2579 .069 Uiso calc R 1 . . H C13 .3118(4) .2390(4) .3606(6) .0470(14) Uani d . 1 . . C C14 .7206(6) .5582(6) .6536(9) .085(3) Uani d . 1 . . C H14A .7351 .5202 .7254 .127 Uiso calc R 1 . . H H14B .7157 .6234 .6779 .127 Uiso calc R 1 . . H H14C .7700 .5513 .5927 .127 Uiso calc R 1 . . H C15 .6006(6) .5926(6) .4908(8) .075(2) Uani d . 1 . . C H15A .5374 .5789 .4632 .113 Uiso calc R 1 . . H H15B .6440 .5839 .4228 .113 Uiso calc R 1 . . H H15C .6039 .6570 .5194 .113 Uiso calc R 1 . . H C16 .4413(7) .0569(7) .1536(9) .094(3) Uani d . 1 . . C H16A .3937 .0090 .1439 .141 Uiso calc R 1 . . H H16B .5025 .0276 .1585 .141 Uiso calc R 1 . . H H16C .4395 .0991 .0834 .141 Uiso calc R 1 . . H C17 .4167(7) .0448(5) .3804(9) .083(2) Uani d . 1 . . C H17A .4080 .0793 .4568 .124 Uiso calc R 1 . . H H17B .4742 .0087 .3850 .124 Uiso calc R 1 . . H H17C .3641 .0027 .3680 .124 Uiso calc R 1 . . H C18 .3290(4) .2992(5) .6415(6) .0491(15) Uani d . 1 . . C C19 .3798(5) .2290(5) .7038(7) .0643(19) Uani d . 1 . . C H19A .4415 .2149 .6797 .077 Uiso calc R 1 . . H C20 .3377(6) .1798(7) .8031(8) .079(2) Uani d . 1 . . C H20A .3709 .1316 .8428 .095 Uiso calc R 1 . . H C21 .2483(7) .2022(7) .8418(7) .082(3) Uani d . 1 . . C C22 .1990(6) .2749(7) .7848(9) .083(3) Uani d . 1 . . C H22A .1398 .2927 .8145 .100 Uiso calc R 1 . . H C23 .2383(5) .3212(6) .6832(9) .073(2) Uani d . 1 . . C H23A .2034 .3677 .6423 .088 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 Cl1 .128(2) .172(3) .0570(11) -.0749(19) .0008(14) .0270(16) O1 .073(3) .065(3) .067(3) .020(3) .016(3) -.008(3) O2 .043(2) .072(3) .074(3) -.004(2) .001(2) .018(3) N1 .033(2) .052(3) .073(4) .005(2) .004(3) -.024(3) C1 .066(4) .045(3) .043(3) .005(3) .011(3) -.001(3) C2 .086(5) .059(4) .053(4) -.006(4) .004(4) -.020(4) C3 .060(4) .052(3) .053(4) -.011(3) -.006(3) -.017(3) C4 .035(3) .062(4) .075(5) -.002(3) -.007(3) -.020(4) C5 .037(3) .042(3) .055(4) .008(2) .001(3) -.005(3) C6 .044(3) .044(3) .043(3) -.001(2) .004(3) -.002(3) C7 .035(3) .052(3) .055(4) .008(2) .005(3) .005(3) C8 .040(3) .046(3) .039(3) -.002(2) -.002(2) .005(3) C9 .049(3) .044(3) .048(4) -.001(2) -.002(3) -.005(3) C10 .052(4) .062(4) .063(4) .004(3) .014(3) -.012(4) C11 .065(4) .054(4) .053(4) -.014(3) -.004(3) -.009(3) C12 .053(4) .065(4) .054(4) -.013(3) -.016(3) .005(3) C13 .043(3) .053(3) .045(3) -.007(3) -.004(3) .016(3) C14 .085(5) .081(5) .088(6) -.015(4) -.013(5) -.028(5) C15 .087(5) .068(5) .072(6) -.016(4) .005(5) .002(4) C16 .106(6) .090(6) .087(6) -.021(5) .003(5) -.040(6) C17 .106(6) .054(4) .088(6) -.003(4) -.010(6) .001(5) C18 .040(3) .056(4) .051(4) -.001(3) .001(3) -.004(3) C19 .056(4) .075(5) .062(4) .001(3) .000(4) .015(4) C20 .082(6) .091(6) .062(5) -.019(5) -.009(4) .025(5) C21 .089(6) .102(6) .055(5) -.053(5) -.003(4) .011(5) C22 .070(5) .111(7) .068(5) -.015(5) .031(4) -.006(5) C23 .050(4) .082(5) .089(6) .005(4) .023(4) .006(5) 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 Cl1 C21 . 1.729(8) yes O1 C1 . 1.242(8) yes O2 C13 . 1.220(7) yes N1 C9 . 1.331(8) yes N1 C5 . 1.359(8) yes C1 C6 . 1.468(9) no C1 C2 . 1.508(8) no C2 C3 . 1.521(10) no C3 C4 . 1.505(9) no C3 C14 . 1.521(10) no C3 C15 . 1.531(11) no C4 C5 . 1.510(8) no C5 C6 . 1.347(8) no C6 C7 . 1.514(8) no C7 C18 . 1.506(9) no C7 C8 . 1.515(8) no C8 C9 . 1.371(8) no C8 C13 . 1.452(8) no C9 C10 . 1.502(9) no C10 C11 . 1.528(9) no C11 C17 . 1.498(11) no C11 C12 . 1.532(10) no C11 C16 . 1.533(11) no C12 C13 . 1.486(10) no C18 C23 . 1.392(9) no C18 C19 . 1.395(10) no C19 C20 . 1.403(11) no C20 C21 . 1.366(13) no C21 C22 . 1.382(13) no C22 C23 . 1.385(12) no _cod_database_code 2200265