#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200299.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_2200299 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o444 _journal_page_last o446 _publ_section_title ; 4,5,6,9-Tetramethoxy-11-phenyl-10-oxa-11-azatricyclo[7.2.2.0^2,7^]- trideca-2(7),3,5,12-tetraen-8-one ; _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 'Russi, Silvia' "Mombr\'u, Alvaro W." 'Gamenara, Daniela' 'Dias, Eduardo' 'Heinzen, Horacio' 'Moyna, Patrick' 'Faccio, Ricardo' 'Suescun, Leopoldo' "Mariezcurrena, Ra\'ul A." _chemical_formula_moiety 'C21 H21 N O6' _chemical_formula_sum 'C21 H21 N O6' _chemical_formula_iupac 'C21 H21 N O6' _chemical_formula_weight 383.39 _chemical_melting_point '387-388 K' _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 13.495(2) _cell_length_b 10.2178(18) _cell_length_c 15.154(3) _cell_angle_alpha 90.00 _cell_angle_beta 115.956(14) _cell_angle_gamma 90.00 _cell_volume 1878.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.355 _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 C7 .00563(15) .77843(19) .14866(14) .0385(4) Uani d . 1 . . C C6 -.08759(15) .7929(2) .16777(15) .0432(5) Uani d . 1 . . C C5 -.07709(16) .8316(2) .25884(16) .0478(5) Uani d . 1 . . C C4 .02604(17) .8594(2) .33397(16) .0484(5) Uani d . 1 . . C C3 .11862(16) .8433(2) .31717(14) .0424(5) Uani d . 1 . . C H3 .1880 .8598 .3677 .051 Uiso calc R 1 . . H C2 .10964(14) .80323(18) .22696(14) .0365(4) Uani d . 1 . . C C1 .21776(14) .78348(18) .21972(13) .0351(4) Uani d . 1 . . C H1 .2786 .7896 .2858 .042 Uiso calc R 1 . . H C12 .22504(15) .65380(18) .17618(15) .0388(4) Uani d . 1 . . C H12 .2681 .5858 .2148 .047 Uiso calc R 1 . . H C13 .16764(15) .64135(19) .08099(15) .0417(5) Uani d . 1 . . C H13 .1728 .5667 .0482 .050 Uiso calc R 1 . . H C9 .09356(15) .75240(19) .02756(13) .0386(4) Uani d . 1 . . C O10 .14043(10) .88179(12) .06203(9) .0380(3) Uani d . 1 . . O N11 .22991(11) .89065(15) .15848(10) .0348(4) Uani d . 1 . . N C1' .33517(14) .89093(18) .15450(13) .0362(4) Uani d . 1 . . C C2' .42359(15) .9407(2) .23617(15) .0459(5) Uani d . 1 . . C H2' .4135 .9686 .2901 .046(6) Uiso calc R 1 . . H C3' .52644(17) .9491(2) .23794(18) .0572(6) Uani d . 1 . . C H3' .5855 .9818 .2932 .067(7) Uiso calc R 1 . . H C4' .54176(18) .9092(3) .15815(19) .0653(7) Uani d . 1 . . C H4' .6110 .9155 .1592 .066(7) Uiso calc R 1 . . H C5' .4545(2) .8600(3) .07699(19) .0658(7) Uani d . 1 . . C H5' .4652 .8326 .0232 .080(8) Uiso calc R 1 . . H C6' .35047(17) .8505(2) .07421(15) .0507(5) Uani d . 1 . . C H6' .2917 .8172 .0189 .048(6) Uiso calc R 1 . . H O81 -.09261(12) .69348(19) -.01466(12) .0658(5) Uani d . 1 . . O C61 -.24770(18) .8769(2) .04003(18) .0619(6) Uani d . 1 . . C H61A -.3199 .8514 -.0075 .074 Uiso calc R 1 . . H H61B -.2066 .9103 .0068 .074 Uiso calc R 1 . . H H61C -.2540 .9436 .0819 .074 Uiso calc R 1 . . H C51 -.2104(2) .7344(3) .2982(2) .0899(11) Uani d . 1 . . C H51A -.2746 .7547 .3075 .108 Uiso calc R 1 . . H H51B -.1546 .6982 .3576 .108 Uiso calc R 1 . . H H51C -.2293 .6719 .2460 .108 Uiso calc R 1 . . H C41 .12584(19) .9639(3) .48911(18) .0671(7) Uani d . 1 . . C H41A .1171 .9860 .5469 .081 Uiso calc R 1 . . H H41B .1369 1.0423 .4597 .081 Uiso calc R 1 . . H H41C .1885 .9075 .5067 .081 Uiso calc R 1 . . H C91 .0061(2) .8511(2) -.13090(16) .0593(6) Uani d . 1 . . C H91A -.0072 .8362 -.1977 .071 Uiso calc R 1 . . H H91B .0466 .9311 -.1078 .071 Uiso calc R 1 . . H H91C -.0630 .8576 -.1273 .071 Uiso calc R 1 . . H C8 -.00847(15) .7393(2) .04852(15) .0427(5) Uani d . 1 . . C O61 -.19195(10) .76589(15) .09787(11) .0539(4) Uani d . 1 . . O O51 -.16999(12) .85037(17) .27366(13) .0636(5) Uani d . 1 . . O O41 .02894(13) .89809(19) .42060(12) .0673(5) Uani d . 1 . . O O91 .06864(12) .74409(14) -.07090(9) .0490(4) Uani d . 1 . . O 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 C7 .0309(9) .0398(10) .0434(10) .0015(8) .0149(8) .0043(8) C6 .0268(9) .0438(11) .0550(12) .0002(8) .0141(9) .0101(9) C5 .0331(10) .0573(13) .0597(13) .0067(9) .0262(9) .0080(10) C4 .0418(11) .0592(14) .0509(12) .0060(10) .0263(10) .0018(10) C3 .0324(10) .0534(12) .0416(10) .0005(9) .0165(8) .0003(9) C2 .0296(9) .0400(10) .0415(10) .0023(8) .0171(8) .0036(8) C1 .0255(8) .0453(10) .0334(9) .0012(8) .0119(7) .0030(8) C12 .0320(9) .0370(10) .0478(11) .0037(8) .0179(8) .0068(8) C13 .0391(10) .0371(10) .0491(11) .0023(8) .0193(9) -.0020(9) C9 .0338(10) .0407(11) .0355(9) -.0010(8) .0100(8) -.0036(8) O10 .0315(7) .0381(7) .0369(7) .0007(5) .0081(5) .0029(6) N11 .0270(7) .0404(8) .0338(8) .0003(7) .0104(6) -.0006(7) C1' .0318(9) .0361(9) .0428(10) .0033(8) .0183(8) .0047(8) C2' .0361(10) .0517(12) .0499(11) -.0030(9) .0188(9) -.0048(10) C3' .0351(11) .0654(15) .0672(15) -.0052(10) .0188(11) .0010(12) C4' .0364(12) .0895(19) .0785(17) .0035(12) .0330(12) .0177(15) C5' .0580(15) .093(2) .0620(15) .0077(13) .0408(13) .0062(14) C6' .0431(11) .0697(15) .0420(11) .0024(10) .0210(10) .0040(10) O81 .0414(8) .0868(12) .0588(9) -.0174(8) .0124(7) -.0184(9) C61 .0403(12) .0710(16) .0639(15) .0120(11) .0132(10) .0121(13) C51 .0595(16) .123(3) .110(2) .0247(17) .0585(17) .054(2) C41 .0571(14) .0875(19) .0608(14) .0084(14) .0294(12) -.0169(14) C91 .0566(14) .0620(15) .0394(11) -.0034(11) .0024(10) .0065(10) C8 .0306(9) .0432(11) .0466(11) -.0017(8) .0098(8) .0002(9) O61 .0269(7) .0596(9) .0640(10) -.0024(6) .0097(6) .0122(8) O51 .0397(8) .0797(12) .0832(11) .0097(8) .0376(8) .0072(9) O41 .0507(9) .1044(14) .0582(10) -.0014(9) .0345(8) -.0161(9) O91 .0521(8) .0541(9) .0346(7) .0032(7) .0132(6) -.0022(6) 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 C7 C2 . 1.409(3) y C7 C6 . 1.417(3) ? C7 C8 . 1.499(3) y C6 O61 . 1.370(2) ? C6 C5 . 1.382(3) ? C5 O51 . 1.381(2) ? C5 C4 . 1.388(3) ? C4 O41 . 1.355(3) ? C4 C3 . 1.390(3) ? C3 C2 . 1.380(3) ? C2 C1 . 1.524(2) y C1 N11 . 1.490(2) y C1 C12 . 1.502(3) y C12 C13 . 1.311(3) y C13 C9 . 1.495(3) y C9 O91 . 1.381(2) ? C9 O10 . 1.460(2) y C9 C8 . 1.548(3) y O10 N11 . 1.4345(18) y N11 C1' . 1.448(2) ? C1' C6' . 1.383(3) ? C1' C2' . 1.386(3) ? C2' C3' . 1.379(3) ? C3' C4' . 1.375(3) ? C4' C5' . 1.373(4) ? C5' C6' . 1.390(3) ? O81 C8 . 1.214(2) ? C61 O61 . 1.430(3) ? C51 O51 . 1.420(3) ? C41 O41 . 1.432(3) ? C91 O91 . 1.437(3) ? _cod_database_code 2200299