#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006627.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_2006627 loop_ _publ_author_name 'Warrener, Ronald N.' 'Maksimovic, L.' 'Kennard, Colin H. L.' _publ_section_title ; (1\a,2\b,3\a,6\a,7\b,8\a,9\b,13\b)-9,13-Dibromo-11-methyl-14,15-dioxa-11-aza- pentacyclo[6.5.1.1^3,6^.0^2,7^.0^9,13^]pentadec-4-ene-10,12-dione ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1501 _journal_page_last 1502 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'C13 H11 Br2 N O4' _chemical_formula_sum 'C13 H11 Br2 N O4' _chemical_formula_weight 405.05 _chemical_melting_point 519(3) _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.00 _cell_angle_beta 95.314(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.3770(10) _cell_length_b 18.664(3) _cell_length_c 9.897(2) _cell_measurement_temperature 298(2) _cell_volume 1356.8(4) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 1.983 _refine_ls_R_factor_obs .047 _refine_ls_wR_factor_obs .110 _[local]_cod_cif_authors_sg_H-M 'P 21/a' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '243-248\%C' was changed to '519(3)' - it was converted from degrees Celsius(C) to Kelvins(K), the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2006627 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 .032(3) .046(3) .038(3) -.005(2) .017(2) -.007(2) C2 .040(3) .041(2) .033(2) -.009(2) .011(2) -.002(2) C3 .045(3) .060(3) .033(3) -.010(2) .013(2) -.007(2) C4 .066(4) .066(3) .032(3) -.014(3) -.004(3) .004(2) C5 .047(3) .066(3) .050(3) -.005(3) -.005(3) .002(3) C6 .028(3) .054(3) .039(3) -.005(2) .005(2) .000(2) C7 .030(2) .041(2) .032(2) -.003(2) .008(2) .000(2) C8 .030(2) .035(2) .033(2) -.001(2) .011(2) .000(2) C9 .030(2) .036(2) .030(2) .005(2) .010(2) -.002(2) Br9 .0574(4) .0481(3) .0555(4) .0166(2) .0064(3) -.0162(2) C10 .057(3) .036(2) .028(2) .000(2) .004(2) .001(2) O10 .076(3) .075(3) .035(2) -.016(2) .014(2) .007(2) N11 .049(3) .042(2) .043(2) .009(2) -.009(2) -.004(2) C11 .088(5) .071(4) .070(5) .020(4) -.031(4) -.001(3) C12 .033(3) .054(3) .056(3) .001(2) .000(2) -.022(3) O12 .034(2) .121(4) .077(3) .017(2) .002(2) -.034(3) C13 .032(3) .041(2) .039(3) -.005(2) .008(2) -.006(2) Br13 .0751(5) .0673(4) .0544(4) -.0393(3) .0141(3) -.0003(3) O14 .036(2) .034(2) .035(2) .0009(13) .0085(14) -.0045(13) O15 .045(2) .046(2) .042(2) -.010(2) .009(2) -.006(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .4158(6) .8490(2) .1597(5) .0377(11) Uani d . 1 . C H1 .5186(6) .8280(2) .1179(5) .047 Uiso calc R 1 . H C2 .2731(6) .8823(2) .0581(4) .0377(10) Uani d . 1 . C H2 .3063(6) .9307(2) .0307(4) .047 Uiso calc R 1 . H C3 .2037(7) .8346(3) -.0648(5) .0457(13) Uani d . 1 . C H3 .2989(7) .8142(3) -.1160(5) .057 Uiso calc R 1 . H C4 .0638(8) .8793(3) -.1464(5) .0550(14) Uani d . 1 . C H4 .0763(8) .9017(3) -.2291(5) .069 Uiso calc R 1 . H C5 -.0802(8) .8805(3) -.0771(6) .0550(14) Uani d . 1 . C H5 -.1896(8) .9043(3) -.0997(6) .069 Uiso calc R 1 . H C6 -.0300(6) .8346(3) .0475(5) .0403(11) Uani d . 1 . C H6 -.1330(6) .8145(3) .0906(5) .050 Uiso calc R 1 . H C7 .1031(6) .8819(2) .1412(4) .0341(10) Uani d . 1 . C H7 .0551(6) .9300(2) .1547(4) .043 Uiso calc R 1 . H C8 .1790(6) .8469(2) .2733(4) .0321(10) Uani d . 1 . C H8 .0862(6) .8242(2) .3236(4) .040 Uiso calc R 1 . H C9 .3030(6) .8995(2) .3587(4) .0314(9) Uani d . 1 . C Br9 .18821(7) .98851(3) .39964(6) .0536(2) Uani d . 1 . Br C10 .3707(7) .8654(2) .4933(5) .0403(11) Uani d . 1 . C O10 .2807(6) .8513(2) .5856(3) .0617(11) Uani d . 1 . O N11 .5524(6) .8515(2) .4927(4) .0456(10) Uani d . 1 . N C11 .6579(9) .8174(3) .6084(7) .079(2) Uani d . 1 . C H11A .7851(10) .819(2) .595(2) .098 Uiso calc R 1 . H H11B .620(4) .7685(8) .616(3) .098 Uiso calc R 1 . H H11C .638(5) .8426(15) .6902(9) .098 Uiso calc R 1 . H C12 .6225(7) .8696(3) .3737(6) .0482(13) Uani d . 1 . C O12 .7790(5) .8599(3) .3513(5) .0775(14) Uani d . 1 . O C13 .4738(6) .9015(2) .2776(5) .0370(10) Uani d . 1 . C Br13 .55889(9) .99312(3) .21972(6) .0651(2) Uani d . 1 . Br O14 .3163(4) .79805(15) .2336(3) .0351(7) Uani d . 1 . O O15 .0909(5) .7831(2) -.0040(3) .0441(8) Uani d . 1 . O 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 O14 . 1.441(5) y C1 C2 . 1.520(7) y C1 C13 . 1.554(6) y C2 C3 . 1.556(6) y C2 C7 . 1.562(6) y C3 O15 . 1.439(6) y C3 C4 . 1.505(7) y C4 C5 . 1.317(8) y C5 C6 . 1.518(7) y C6 O15 . 1.437(6) y C6 C7 . 1.559(6) y C7 C8 . 1.521(6) y C8 O14 . 1.445(5) y C8 C9 . 1.540(6) y C9 C10 . 1.519(6) y C9 C13 . 1.556(6) y C9 Br9 . 1.925(4) y C10 O10 . 1.207(6) y C10 N11 . 1.366(7) y N11 C12 . 1.372(7) y N11 C11 . 1.468(7) y C12 O12 . 1.209(6) y C12 C13 . 1.506(7) y C13 Br13 . 1.926(4) y