#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014681.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_2014681 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first o50 _journal_page_last o52 _publ_section_title ; 2-Ethylphenyl acridine-9-carboxylate and 2,5-dimethylphenyl acridine-9-carboxylate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Sikorski, Artur' "Krzymi\'nski, Karol" 'Konitz, Antoni' "B\/la\.zejowski, Jerzy" _chemical_formula_moiety 'C22 H17 N O2' _chemical_formula_sum 'C22 H17 N O2' _chemical_formula_iupac 'C22 H17 N O2' _chemical_formula_weight 327.37 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z+1/2' 'x, -y-1/2, z-1/2' _cell_length_a 11.769(2) _cell_length_b 15.404(3) _cell_length_c 10.125(2) _cell_angle_alpha 90.00 _cell_angle_beta 115.18(3) _cell_angle_gamma 90.00 _cell_volume 1661.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.309 _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 C1 0.20927(15) 0.47340(11) -0.09760(19) 0.0516(4) Uani d . 1 . . C H1A 0.2748 0.4306 -0.0665 0.062 Uiso d R 1 . . H C2 0.14294(17) 0.49015(12) -0.24163(19) 0.0602(5) Uani d . 1 . . C H2A 0.1621 0.4594 -0.3121 0.072 Uiso d R 1 . . H C3 0.04734(17) 0.55282(13) -0.2900(2) 0.0624(5) Uani d . 1 . . C H3A 0.0007 0.5637 -0.3925 0.075 Uiso d R 1 . . H C4 0.01969(16) 0.59823(11) -0.19379(19) 0.0539(5) Uani d . 1 . . C H4A -0.0465 0.6405 -0.2281 0.065 Uiso d R 1 . . H C5 0.08440(18) 0.66635(11) 0.2897(2) 0.0618(5) Uani d . 1 . . C H5A 0.0183 0.7086 0.2510 0.074 Uiso d R 1 . . H C6 0.1444(2) 0.65547(13) 0.4348(2) 0.0713(6) Uani d . 1 . . C H6A 0.1220 0.6895 0.4996 0.086 Uiso d R 1 . . H C7 0.24110(19) 0.59421(13) 0.4949(2) 0.0669(5) Uani d . 1 . . C H7A 0.2837 0.5880 0.5990 0.080 Uiso d R 1 . . H C8 0.27579(16) 0.54401(11) 0.40834(19) 0.0557(5) Uani d . 1 . . C H8A 0.3419 0.5023 0.4522 0.067 Uiso d R 1 . . H C9 0.24516(13) 0.50435(9) 0.15759(17) 0.0409(4) Uani d . 1 . . C N10 0.05513(12) 0.63085(8) 0.04906(15) 0.0490(3) Uani d . 1 . . N C11 0.18284(14) 0.51921(9) 0.00771(16) 0.0414(4) Uani d . 1 . . C C12 0.08646(14) 0.58377(9) -0.04112(17) 0.0435(4) Uani d . 1 . . C C13 0.21465(14) 0.55312(10) 0.25398(17) 0.0432(4) Uani d . 1 . . C C14 0.11726(15) 0.61638(10) 0.19307(19) 0.0469(4) Uani d . 1 . . C C15 0.34256(15) 0.43544(10) 0.21445(17) 0.0468(4) Uani d . 1 . . C O16 0.29415(10) 0.36404(7) 0.24412(13) 0.0534(3) Uani d . 1 . . O O17 0.44758(12) 0.44111(9) 0.2296(2) 0.0927(6) Uani d . 1 . . O C18 0.36886(14) 0.28859(10) 0.29262(18) 0.0448(4) Uani d . 1 . . C C19 0.33351(14) 0.21791(10) 0.20007(18) 0.0489(4) Uani d . 1 . . C C20 0.40315(16) 0.14305(11) 0.2551(2) 0.0575(5) Uani d . 1 . . C H20A 0.3847 0.0922 0.1946 0.069 Uiso d R 1 . . H C21 0.49853(16) 0.13915(11) 0.3931(2) 0.0581(5) Uani d . 1 . . C H21A 0.5435 0.0858 0.4283 0.070 Uiso d R 1 . . H C22 0.53092(15) 0.21036(11) 0.4839(2) 0.0523(4) Uani d . 1 . . C C23 0.46436(14) 0.28639(10) 0.43039(18) 0.0484(4) Uani d . 1 . . C H23A 0.4860 0.3378 0.4897 0.058 Uiso d R 1 . . H C24 0.22563(17) 0.22178(13) 0.0514(2) 0.0693(6) Uani d . 1 . . C H24A 0.1517 0.2414 0.0601 0.104 Uiso d R 1 . . H H24B 0.2108 0.1650 0.0081 0.104 Uiso d R 1 . . H H24C 0.2454 0.2613 -0.0091 0.104 Uiso d R 1 . . H C25 0.63114(18) 0.20648(13) 0.6379(2) 0.0746(6) Uani d . 1 . . C H25A 0.7032 0.1765 0.6394 0.112 Uiso d R 1 . . H H25B 0.5996 0.1761 0.6981 0.112 Uiso d R 1 . . H H25C 0.6546 0.2644 0.6745 0.112 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 C1 0.0512(10) 0.0517(10) 0.0548(11) 0.0016(8) 0.0253(9) 0.0000(8) C2 0.0645(12) 0.0692(12) 0.0489(11) -0.0080(10) 0.0260(10) -0.0057(10) C3 0.0592(11) 0.0749(13) 0.0463(11) -0.0058(10) 0.0159(9) 0.0091(9) C4 0.0448(9) 0.0539(10) 0.0525(11) 0.0000(8) 0.0107(8) 0.0133(9) C5 0.0689(12) 0.0490(10) 0.0772(14) 0.0000(9) 0.0403(11) -0.0090(10) C6 0.0914(15) 0.0606(12) 0.0767(15) -0.0106(12) 0.0499(13) -0.0233(11) C7 0.0820(14) 0.0676(12) 0.0512(11) -0.0154(11) 0.0283(10) -0.0128(10) C8 0.0598(11) 0.0534(10) 0.0483(11) -0.0031(9) 0.0175(9) -0.0003(8) C9 0.0379(8) 0.0348(8) 0.0481(10) 0.0004(7) 0.0164(8) 0.0051(7) N10 0.0469(7) 0.0413(8) 0.0559(9) 0.0047(6) 0.0189(7) 0.0042(7) C11 0.0396(8) 0.0377(8) 0.0463(10) -0.0031(7) 0.0176(8) 0.0022(7) C12 0.0404(9) 0.0381(9) 0.0498(10) -0.0023(7) 0.0172(7) 0.0063(7) C13 0.0438(9) 0.0399(8) 0.0442(10) -0.0053(7) 0.0172(8) 0.0000(7) C14 0.0487(9) 0.0366(9) 0.0571(11) -0.0035(8) 0.0242(8) -0.0035(8) C15 0.0451(10) 0.0470(9) 0.0488(10) 0.0035(8) 0.0204(8) 0.0071(8) O16 0.0431(6) 0.0401(6) 0.0743(8) 0.0074(5) 0.0225(6) 0.0141(6) O17 0.0520(8) 0.0727(9) 0.1609(16) 0.0177(7) 0.0525(9) 0.0526(9) C18 0.0405(8) 0.0404(9) 0.0557(11) 0.0069(7) 0.0225(8) 0.0111(8) C19 0.0467(9) 0.0505(10) 0.0512(11) 0.0004(8) 0.0223(8) 0.0024(8) C20 0.0600(11) 0.0454(10) 0.0727(13) 0.0024(9) 0.0335(10) -0.0031(9) C21 0.0569(11) 0.0440(10) 0.0770(14) 0.0124(9) 0.0318(10) 0.0145(9) C22 0.0426(9) 0.0564(10) 0.0582(11) 0.0039(9) 0.0218(8) 0.0149(9) C23 0.0456(9) 0.0439(9) 0.0546(11) -0.0015(8) 0.0201(8) 0.0004(8) C24 0.0626(12) 0.0763(14) 0.0617(12) 0.0016(10) 0.0193(10) -0.0047(10) C25 0.0585(11) 0.0825(14) 0.0696(14) 0.0043(11) 0.0146(10) 0.0279(11) 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 C1 C2 . 1.354(2) ? C1 C11 . 1.419(2) ? C1 H1A . 0.96 ? C2 C3 . 1.403(3) ? C2 H2A . 0.96 ? C3 C4 . 1.347(2) ? C3 H3A . 0.96 ? C4 C12 . 1.422(2) ? C4 H4A . 0.96 ? C5 C6 . 1.343(3) ? C5 C14 . 1.421(2) ? C5 H5A . 0.96 ? C6 C7 . 1.402(3) ? C6 H6A . 0.96 ? C7 C8 . 1.356(3) ? C7 H7A . 0.96 ? C8 C13 . 1.422(2) ? C8 H8A . 0.96 ? C9 C13 . 1.394(2) ? C9 C11 . 1.395(2) yes C9 C15 . 1.487(2) yes N10 C12 . 1.335(2) yes N10 C14 . 1.343(2) ? C11 C12 . 1.429(2) ? C13 C14 . 1.429(2) ? C15 O16 . 1.330(2) yes C15 O17 . 1.182(2) yes O16 C18 . 1.413(2) yes C18 C23 . 1.370(2) ? C18 C19 . 1.380(2) ? C19 C20 . 1.387(2) ? C19 C24 . 1.502(2) ? C20 C21 . 1.372(2) ? C20 H20A . 0.96 ? C21 C22 . 1.377(2) ? C21 H21A . 0.96 ? C22 C23 . 1.385(2) ? C22 C25 . 1.503(2) ? C23 H23A . 0.96 ? C24 H24A . 0.96 ? C24 H24B . 0.96 ? C24 H24C . 0.96 ? C25 H25A . 0.96 ? C25 H25B . 0.96 ? C25 H25C . 0.96 ? _cod_database_code 2014681