#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006961.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_2006961 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 69 _journal_page_last 71 _publ_section_title ; N-(o-Tolyl)-2-bromo-4,5-dimethoxybenzamide ; _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 'Rivera-Gandia, Joel' 'Morales, Neftali' 'Cox*, Osvaldo' 'Huang*, Songping D.' _chemical_formula_moiety 'C16 H16 Br N O3' _chemical_formula_sum 'C16 H16 Br N O3' _chemical_formula_weight 350.21 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 9.022(3) _cell_length_b 11.615(4) _cell_length_c 14.787(6) _cell_angle_alpha 90 _cell_angle_beta 99.44(4) _cell_angle_gamma 90 _cell_volume 1528.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 295.0(10) _exptl_crystal_density_diffrn 1.522 _diffrn_ambient_temperature 295.2 _refine_ls_R_factor_obs .069 _refine_ls_wR_factor_obs .072 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_calc_attached_atom Br .71187(6) .15950(4) .67843(4) .0738(2) Uij ? ? O(1) .8349(4) .4446(3) .4266(2) .0637(10) Uij ? ? O(2) .7009(3) .6150(3) .4855(2) .0538(8) Uij ? ? O(3) .6369(4) .3698(3) .8167(2) .0730(10) Uij ? ? N .4183(4) .4158(4) .7249(2) .0570(10) Uij ? ? C(1) .6390(4) .3984(4) .6580(3) .0470(10) Uij ? ? C(2) .7114(5) .3082(4) .6248(3) .0500(10) Uij ? ? C(3) .7780(5) .3188(4) .5474(3) .0520(10) Uij ? ? C(4) .7746(4) .4224(4) .5031(3) .0480(10) Uij ? ? C(5) .7013(4) .5155(3) .5354(3) .0460(10) Uij ? ? C(6) .6355(4) .5032(3) .6117(3) .0460(10) Uij ? ? C(7) .9218(6) .3574(5) .3940(4) .076(2) Uij ? ? C(8) .6416(5) .7141(4) .5214(3) .0620(10) Uij ? ? C(9) .5664(5) .3920(4) .7420(3) .0520(10) Uij ? ? C(10) .3244(5) .4254(4) .7919(3) .0600(10) Uij ? ? C(11) .1831(6) .3727(5) .7742(4) .073(2) Uij ? ? C(12) .0914(7) .3880(8) .8397(5) .103(3) Uij ? ? C(13) .1370(10) .4462(8) .9178(6) .125(3) Uij ? ? C(14) .2790(10) .4950(6) .9354(4) .108(3) Uij ? ? C(15) .3716(7) .4860(5) .8720(4) .078(2) Uij ? ? C(16) .1348(7) .3021(7) .6912(4) .098(2) Uij ? ? H(1) .8256 .2549 .5247 .0630 Uij ? ? H(2) .8617 .2907 .3797 .0915 Uij ? ? H(3) 1.0043 .3402 .4398 .0915 Uij ? ? H(4) .9575 .3832 .3408 .0915 Uij ? ? H(5) .6472 .7765 .4814 .0741 Uij ? ? H(6) .6974 .7319 .5796 .0741 Uij ? ? H(7) .5398 .7003 .5272 .0741 Uij ? ? H(8) .5864 .5668 .6338 .0556 Uij ? ? H(9) .3905 .4302 .6700 .1209 Uij ? ? H(10) .4679 .5213 .8826 .0939 Uij ? ? H(11) .1367 .3477 .6390 .1171 Uij ? ? H(12) .2004 .2394 .6908 .1171 Uij ? ? H(13) .0357 .2747 .6919 .1171 Uij ? ? H(14) -.0072 .3573 .8293 .1234 Uij ? ? H(15) .0706 .4534 .9614 .1496 Uij ? ? H(16) .3111 .5347 .9914 .1284 Uij ? ? 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 Br .0858(5) .0588(4) .0758(4) .0018(2) .0106(3) .0157(2) O(1) .070(2) .071(2) .054(2) .004(2) .024(2) .000(2) O(2) .062(2) .053(2) .047(2) -.0010(10) .0070(10) .0060(10) O(3) .071(2) .102(3) .043(2) .013(2) -.002(2) .012(2) N .052(2) .079(3) .041(2) -.003(2) .008(2) .011(2) C(1) .037(2) .061(2) .040(2) -.003(2) -.002(2) .005(2) C(2) .045(2) .052(2) .049(2) -.003(2) .000(2) .008(2) C(3) .044(2) .060(3) .053(3) .004(2) .005(2) -.003(2) C(4) .040(2) .060(2) .043(2) -.004(2) .003(2) -.004(2) C(5) .041(2) .053(2) .040(2) -.006(2) -.002(2) .001(2) C(6) .043(2) .053(2) .042(2) .002(2) .001(2) -.002(2) C(7) .071(3) .085(4) .077(3) .001(3) .027(3) -.015(3) C(8) .068(3) .060(3) .057(3) -.002(2) .006(2) -.002(2) C(9) .052(3) .057(2) .044(2) -.003(2) .002(2) .006(2) C(10) .064(3) .067(3) .052(3) .011(2) .020(2) .018(2) C(11) .060(3) .088(4) .073(3) .011(3) .021(3) .033(3) C(12) .082(4) .132(6) .106(5) .031(4) .049(4) .053(5) C(13) .153(8) .135(7) .110(6) .082(6) .086(6) .050(5) C(14) .169(7) .090(4) .073(4) .045(5) .048(5) .007(3) C(15) .109(4) .070(3) .059(3) .013(3) .023(3) .002(3) C(16) .065(4) .132(5) .094(4) -.027(4) .001(3) .024(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br C(2) ? ? 1.900(4) yes O(1) C(4) ? ? 1.358(5) yes O(1) C(7) ? ? 1.413(6) yes O(2) C(5) ? ? 1.370(5) yes O(2) C(8) ? ? 1.410(6) yes O(3) C(9) ? ? 1.209(5) yes N C(9) ? ? 1.347(5) yes N C(10) ? ? 1.410(6) yes C(1) C(2) ? ? 1.367(6) No C(1) C(6) ? ? 1.395(6) No C(1) C(9) ? ? 1.498(6) No C(2) C(3) ? ? 1.384(6) No C(3) C(4) ? ? 1.368(6) No C(4) C(5) ? ? 1.393(6) No C(5) C(6) ? ? 1.366(6) No C(10) C(11) ? ? 1.400(7) No C(10) C(15) ? ? 1.383(7) No C(11) C(12) ? ? 1.384(8) No C(11) C(16) ? ? 1.481(9) No C(12) C(13) ? ? 1.340(10) No C(13) C(14) ? ? 1.390(10) No C(14) C(15) ? ? 1.360(9) No