#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006962.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_2006962 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 68 _journal_page_last 69 _publ_section_title ; erythro-1-(Benzothiazol-2-yl)-1,2-dibromo-2-(2-chloro-5-nitrophenyl)ethane ; loop_ _publ_author_name 'Alarc\`on, Riquelio ' 'Cox*, Osvaldo' 'Rivera, Luis A.' 'Huang*, Songping D.' _chemical_formula_moiety 'C15 H9 Br2 Cl N2 O2 S' _chemical_formula_sum 'C15 H9 Br2 Cl N2 O2 S' _chemical_formula_weight 476.57 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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' _cell_length_a 10.557(4) _cell_length_b 14.518(5) _cell_length_c 11.094(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.51(2) _cell_angle_gamma 90.00 _cell_volume 1646.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 295.0(10) _exptl_crystal_density_diffrn 1.923 _diffrn_ambient_temperature 295.2 _refine_ls_R_factor_obs .053 _refine_ls_wR_factor_obs .061 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(1) .19134(6) .20827(4) .02298(6) .0592(2) Uij ? ? Br(2) .41745(6) .08456(5) .39943(6) .0616(2) Uij ? ? Cl .4561(2) .36839(10) .31000(10) .0594(5) Uij ? ? S .07300(10) -.01450(10) .19120(10) .0540(4) Uij ? ? O(1) .7961(5) .1210(3) .0089(4) .080(2) Uij ? ? O(2) .6657(4) .0162(3) .0419(4) .0630(10) Uij ? ? N(1) .0842(4) .1504(3) .2815(4) .0520(10) Uij ? ? N(2) .7072(5) .0952(3) .0511(4) .0510(10) Uij ? ? C(1) .1378(5) .0953(4) .2154(5) .046(2) Uij ? ? C(2) -.0320(5) .0119(4) .2812(5) .047(2) Uij ? ? C(3) -.1244(7) -.0421(5) .3131(6) .066(2) Uij ? ? C(4) -.1989(7) -.0055(6) .3863(6) .080(2) Uij ? ? C(5) -.1832(6) .0842(6) .4245(6) .082(3) Uij ? ? C(6) -.0912(6) .1425(5) .3921(5) .064(2) Uij ? ? C(7) -.0143(5) .1045(4) .3193(5) .049(2) Uij ? ? C(8) .2500(5) .1226(4) .1640(5) .046(2) Uij ? ? C(9) .3548(5) .1708(4) .2554(5) .047(2) Uij ? ? C(10) .4735(5) .1991(3) .2126(5) .0370(10) Uij ? ? C(11) .5286(5) .2855(3) .2365(4) .0390(10) Uij ? ? C(12) .6412(6) .3099(3) .2027(5) .051(2) Uij ? ? C(13) .7021(5) .2474(4) .1421(5) .051(2) Uij ? ? C(14) .6459(5) .1623(3) .1181(4) .0390(10) Uij ? ? C(15) .5353(5) .1370(3) .1518(5) .0420(10) Uij ? ? H(1) -.1365 -.1042 .2846 .0797 Uij ? ? H(2) -.2620 -.0427 .4108 .0959 Uij ? ? H(3) -.2368 .1083 .4750 .0983 Uij ? ? H(4) -.0820 .2051 .4190 .0766 Uij ? ? H(5) .2859 .0688 .1352 .0556 Uij ? ? H(6) .3183 .2241 .2845 .0562 Uij ? ? H(7) .6766 .3700 .2215 .0612 Uij ? ? H(8) .7798 .2626 .1177 .0607 Uij ? ? H(9) .5011 .0766 .1335 .0502 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(1) .0553(4) .0689(4) .0540(4) .0068(3) .0149(3) .0211(3) Br(2) .0550(4) .0865(5) .0462(4) .0012(3) .0184(3) .0243(3) Cl .0711(10) .0402(8) .0690(10) .0027(7) .0219(8) -.0160(7) S .0553(8) .0454(8) .0700(10) -.0048(7) .0319(8) -.0059(7) O(1) .079(3) .094(4) .090(4) .006(3) .062(3) .001(3) O(2) .074(3) .056(3) .066(3) .010(2) .029(2) -.013(2) N(1) .047(3) .054(3) .062(3) -.008(2) .026(2) -.014(2) N(2) .052(3) .061(3) .046(3) .008(2) .023(2) .003(2) C(1) .045(3) .045(3) .053(3) -.002(2) .021(3) -.005(3) C(2) .044(3) .061(4) .040(3) -.001(3) .014(2) .000(3) C(3) .065(4) .075(4) .064(4) -.020(3) .026(3) .003(3) C(4) .059(4) .131(7) .057(4) -.035(4) .027(3) -.012(4) C(5) .055(4) .151(7) .050(4) -.026(4) .031(3) -.027(4) C(6) .048(3) .096(5) .052(4) -.006(3) .020(3) -.025(3) C(7) .038(3) .068(4) .041(3) -.006(3) .012(2) -.005(3) C(8) .053(3) .041(3) .050(3) .001(3) .024(3) -.002(2) C(9) .051(3) .040(3) .055(3) .001(2) .023(3) -.005(3) C(10) .042(3) .032(3) .039(3) .001(2) .016(2) .000(2) C(11) .049(3) .035(3) .034(3) .003(2) .011(2) -.002(2) C(12) .054(3) .033(3) .065(4) -.012(2) .014(3) .003(3) C(13) .051(3) .052(3) .055(3) -.005(3) .023(3) .005(3) C(14) .048(3) .039(3) .033(3) .002(2) .017(2) .004(2) C(15) .051(3) .032(3) .047(3) -.003(2) .021(2) -.002(2) 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(1) C(8) ? ? 1.972(5) yes Br(2) C(9) ? ? 2.007(6) yes Cl C(11) ? ? 1.736(5) yes S C(1) ? ? 1.729(5) yes S C(2) ? ? 1.711(5) yes O(1) N(2) ? ? 1.209(6) no O(2) N(2) ? ? 1.223(6) no N(1) C(1) ? ? 1.306(7) yes N(1) C(7) ? ? 1.385(7) yes N(2) C(14) ? ? 1.470(6) no C(1) C(8) ? ? 1.492(7) yes C(2) C(3) ? ? 1.366(8) no C(2) C(7) ? ? 1.408(8) no C(3) C(4) ? ? 1.371(9) no C(4) C(5) ? ? 1.370(10) no C(5) C(6) ? ? 1.401(9) no C(6) C(7) ? ? 1.395(8) no C(8) C(9) ? ? 1.476(8) yes C(9) C(10) ? ? 1.504(7) yes C(10) C(11) ? ? 1.380(7) no C(10) C(15) ? ? 1.383(7) no C(11) C(12) ? ? 1.379(7) no C(12) C(13) ? ? 1.380(8) no C(13) C(14) ? ? 1.368(7) no C(14) C(15) ? ? 1.362(7) no