#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007200.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_2007200 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 557 _journal_page_last 559 _publ_section_title ; 9-(4-Dimethylaminophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro- 1,8(2H,5H)-acridinedione ; loop_ _publ_author_name 'V.K. Ganesh' 'D.Velmurugan' 'M.Bidya Sagar' 'P.Murugan' _chemical_formula_sum 'C25 H32 N2 O2' _chemical_formula_weight 392.53 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' 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 14.266(2) _cell_length_b 13.5280(10) _cell_length_c 11.7470(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2267.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.150 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0565 _refine_ls_wR_factor_obs .1261 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 O1 1.0880(3) -.0309(3) .6597 .0605(12) Uani d . 1 . O O2 1.2402(2) .2232(3) .9399(6) .0517(11) Uani d . 1 . O N1 .9154(3) .2025(3) .8723(5) .0460(12) Uani d . 1 . N H1A .8582(3) .2269(3) .8880(5) .080 Uiso d R 1 . H N2 1.2867(4) .3287(4) .4210(6) .075(2) Uani d . 1 . N C1 1.0076(3) .0923(4) .7634(6) .0378(13) Uani d . 1 . C C2 1.0124(4) .0059(4) .6875(7) .0462(14) Uani d . 1 . C C3 .9199(4) -.0352(5) .6449(7) .055(2) Uani d . 1 . C H3A .9014(4) .0051(5) .5816(7) .080 Uiso d R 1 . H H3B .9281(4) -.1014(5) .6172(7) .080 Uiso d R 1 . H C4 .8396(4) -.0308(4) .7304(7) .052(2) Uani d . 1 . C C5 .8302(4) .0766(4) .7686(7) .048(2) Uani d . 1 . C H5A .7883(4) .0795(4) .8325(7) .080 Uiso d R 1 . H H5B .8027(4) .1141(4) .7078(7) .080 Uiso d R 1 . H C6 .9221(3) .1224(4) .7996(6) .0394(13) Uani d . 1 . C C7 .9925(3) .2457(4) .9221(6) .0394(13) Uani d . 1 . C C8 .9714(4) .3218(4) 1.0111(6) .050(2) Uani d . 1 . C H8A .9165(4) .3583(4) .9897(6) .080 Uiso d R 1 . H H8B .9584(4) .2891(4) 1.0819(6) .080 Uiso d R 1 . H C9 1.0526(3) .3949(4) 1.0305(6) .0426(14) Uani d . 1 . C C10 1.1419(4) .3317(4) 1.0461(6) .048(2) Uani d . 1 . C H10A 1.1364(4) .2983(4) 1.1179(6) .080 Uiso d R 1 . H H10B 1.1957(4) .3742(4) 1.0497(6) .080 Uiso d R 1 . H C11 1.1588(4) .2552(4) .9562(6) .0378(13) Uani d . 1 . C C12 1.0804(3) .2160(4) .8936(6) .0346(12) Uani d . 1 . C C13 1.0982(3) .1417(4) .7985(6) .0393(13) Uani d . 1 . C H13A 1.1393(3) .0919(4) .8284(6) .080 Uiso d R 1 . H C14 1.1490(3) .1905(4) .6983(6) .0392(13) Uani d . 1 . C C15 1.2400(4) .1652(4) .6680(7) .0468(15) Uani d . 1 . C H15A 1.2712(4) .1145(4) .7108(7) .080 Uiso d R 1 . H C16 1.2859(4) .2102(4) .5778(6) .050(2) Uani d . 1 . C H16A 1.3499(4) .1935(4) .5612(6) .080 Uiso d R 1 . H C17 1.2414(4) .2822(4) .5116(6) .0469(14) Uani d . 1 . C C18 1.1498(4) .3078(4) .5419(6) .053(2) Uani d . 1 . C H18A 1.1170(4) .3584(4) .5007(6) .080 Uiso d R 1 . H C19 1.1043(4) .2617(4) .6325(7) .0479(14) Uani d . 1 . C H19A 1.0407(4) .2791(4) .6504(7) .080 Uiso d R 1 . H C20 1.2374(5) .3964(6) .3508(7) .081(2) Uani d . 1 . C H20A 1.1775(5) .4107(6) .3841(7) .080 Uiso d R 1 . H H20B 1.2731(5) .4563(6) .3446(7) .080 Uiso d R 1 . H H20C 1.2286(5) .3684(6) .2765(7) .080 Uiso d R 1 . H C21 1.3796(5) .2982(6) .3884(8) .100(3) Uani d . 1 . C H21A 1.4021(5) .2526(6) .4447(8) .080 Uiso d R 1 . H H21B 1.3768(5) .2658(6) .3158(8) .080 Uiso d R 1 . H H21C 1.4213(5) .3537(6) .3838(8) .080 Uiso d R 1 . H C22 1.0643(4) .4642(5) .9272(7) .067(2) Uani d . 1 . C H22A 1.0073(4) .5012(5) .9187(7) .080 Uiso d R 1 . H H22B 1.1156(4) .5089(5) .9398(7) .080 Uiso d R 1 . H H22C 1.0757(4) .4265(5) .8594(7) .080 Uiso d R 1 . H C23 1.0336(4) .4562(5) 1.1365(7) .065(2) Uani d . 1 . C H23A .9785(4) .4955(5) 1.1244(7) .080 Uiso d R 1 . H H23B 1.0232(4) .4121(5) 1.1994(7) .080 Uiso d R 1 . H H23C 1.0857(4) .4986(5) 1.1532(7) .080 Uiso d R 1 . H C24 .7476(4) -.0649(5) .6753(8) .071(2) Uani d . 1 . C H24A .7342(4) -.0236(5) .6108(8) .080 Uiso d R 1 . H H24B .7515(4) -.1326(5) .6512(8) .080 Uiso d R 1 . H H24C .6984(4) -.0582(5) .7306(8) .080 Uiso d R 1 . H C25 .8627(5) -.0970(5) .8326(8) .077(2) Uani d . 1 . C H25A .8696(5) -.1644(5) .8087(8) .080 Uiso d R 1 . H H25B .9201(5) -.0746(5) .8665(8) .080 Uiso d R 1 . H H25C .8129(5) -.0924(5) .8874(8) .080 Uiso d 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 O1 .058(3) .055(2) .068(3) .015(2) .008(2) -.014(2) O2 .024(2) .064(2) .067(3) .000(2) .000(2) .005(2) N1 .026(2) .043(3) .069(3) .006(2) -.002(2) -.013(3) N2 .070(4) .088(4) .068(4) -.005(3) .025(3) .022(4) C1 .033(3) .038(3) .043(3) .001(2) .002(3) .002(3) C2 .052(4) .041(3) .045(3) -.002(3) .005(3) .006(3) C3 .056(4) .054(3) .055(4) -.006(3) -.002(3) -.013(3) C4 .047(3) .042(3) .067(4) -.001(3) -.006(3) -.002(3) C5 .042(3) .043(3) .059(4) -.005(3) -.005(3) -.005(3) C6 .035(3) .034(3) .048(3) .000(3) -.005(3) .003(3) C7 .032(3) .043(3) .043(3) -.001(2) .005(3) -.002(3) C8 .037(3) .061(4) .053(4) .001(3) .002(3) -.012(3) C9 .037(3) .047(3) .043(3) -.002(2) .002(3) -.008(3) C10 .034(3) .060(4) .051(4) -.003(3) -.003(3) -.006(3) C11 .040(3) .043(3) .030(3) -.003(2) .001(3) .007(3) C12 .028(2) .040(3) .036(3) .000(2) -.004(2) .002(3) C13 .029(3) .043(3) .046(3) .002(2) .002(3) .005(3) C14 .036(3) .038(3) .044(3) -.003(2) .002(3) .000(3) C15 .038(3) .049(3) .054(4) .007(2) .003(3) .002(3) C16 .042(3) .060(4) .048(4) .000(3) .014(3) -.002(3) C17 .056(4) .045(3) .040(3) -.010(3) .011(3) -.002(3) C18 .052(4) .056(4) .051(4) -.001(3) -.003(3) .013(3) C19 .033(3) .055(3) .056(4) .004(3) .004(3) .004(3) C20 .094(5) .104(6) .046(4) -.020(5) .007(4) .027(4) C21 .103(6) .098(6) .099(7) -.010(5) .051(6) .026(5) C22 .075(4) .056(4) .069(5) .001(3) -.005(4) .005(4) C23 .053(4) .070(4) .073(5) -.006(3) -.005(4) -.020(4) C24 .055(4) .064(4) .092(5) -.011(3) -.003(4) -.026(4) C25 .062(4) .068(4) .100(6) -.013(4) .002(4) .011(4) 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 O1 C2 . 1.232(7) NO O2 C11 . 1.253(6) NO N1 C7 . 1.376(6) NO N1 C6 . 1.382(7) NO N1 H1A . .90 ? N2 C17 . 1.394(7) NO N2 C20 . 1.419(8) NO N2 C21 . 1.440(8) NO C1 C6 . 1.354(7) NO C1 C2 . 1.471(8) NO C1 C13 . 1.513(7) NO C2 C3 . 1.516(8) NO C3 C4 . 1.524(8) NO C3 H3A . .96 ? C3 H3B . .96 ? C4 C5 . 1.527(7) NO C4 C24 . 1.535(8) NO C4 C25 . 1.534(9) NO C5 C6 . 1.495(7) NO C5 H5A . .96 ? C5 H5B . .96 ? C7 C12 . 1.359(7) NO C7 C8 . 1.498(8) NO C8 C9 . 1.539(7) NO C8 H8A . .96 ? C8 H8B . .96 ? C9 C23 . 1.521(8) NO C9 C10 . 1.545(7) NO C9 C22 . 1.543(8) NO C10 C11 . 1.498(8) NO C10 H10A . .96 ? C10 H10B . .96 ? C11 C12 . 1.439(7) NO C12 C13 . 1.524(7) NO C13 C14 . 1.532(7) NO C13 H13A . .96 ? C14 C19 . 1.390(7) NO C14 C15 . 1.388(7) NO C15 C16 . 1.387(8) NO C15 H15A . .96 ? C16 C17 . 1.399(8) NO C16 H16A . .96 ? C17 C18 . 1.399(8) NO C18 C19 . 1.394(8) NO C18 H18A . .96 ? C19 H19A . .96 ? C20 H20A . .96 ? C20 H20B . .96 ? C20 H20C . .96 ? C21 H21A . .96 ? C21 H21B . .96 ? C21 H21C . .96 ? C22 H22A . .96 ? C22 H22B . .96 ? C22 H22C . .96 ? C23 H23A . .96 ? C23 H23B . .96 ? C23 H23C . .96 ? C24 H24A . .96 ? C24 H24B . .96 ? C24 H24C . .96 ? C25 H25A . .96 ? C25 H25B . .96 ? C25 H25C . .96 ? _cod_database_code 2007200