#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007104.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_2007104 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 368 _journal_page_last 370 _publ_section_title ; Diethyl 1-(3,4-Dichlorophenyl)-5-oxo-3-(2-thienyl)-2,2-pyrrolidine- dicarboxylate ; loop_ _publ_author_name 'Ray, Jayanta Kumar' 'Chakraborty, Arindam' 'Adhikari, Sujit Das' 'Chinnakali, Kandasamy' 'Fun, Hoong-Kun' _chemical_formula_sum 'C20 H19 Cl2 N O5 S' _chemical_formula_weight 456.32 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4410(10) _cell_length_b 10.7720(10) _cell_length_c 11.0790(10) _cell_angle_alpha 87.950(10) _cell_angle_beta 75.160(10) _cell_angle_gamma 62.900(10) _cell_volume 1067.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.420 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .053 _refine_ls_wR_factor_obs .119 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 Cl1 .67086(13) .50547(14) .91246(13) .1370(6) Uani d . 1 . Cl Cl2 .91946(11) .48355(11) .67119(11) .0992(4) Uani d . 1 . Cl S .21736(9) .04608(10) .66721(8) .0733(3) Uani d . 1 . S O1 .8721(2) -.1001(2) .6889(2) .0689(6) Uani d . 1 . O O2 .3963(3) .2394(2) .5535(2) .0837(7) Uani d . 1 . O O3 .3867(3) .3780(2) .7028(2) .0686(6) Uani d . 1 . O O4 .4725(2) .1465(2) .9503(2) .0637(5) Uani d . 1 . O O5 .2637(2) .2405(2) .8868(2) .0566(5) Uani d . 1 . O N .6504(2) .0983(2) .7059(2) .0483(5) Uani d . 1 . N C1 .6695(3) .2906(3) .7989(3) .0640(8) Uani d . 1 . C C2 .7312(3) .3811(3) .7891(3) .0699(9) Uani d . 1 . C C3 .8393(3) .3725(3) .6825(3) .0631(8) Uani d . 1 . C C4 .8826(3) .2748(3) .5847(3) .0614(7) Uani d . 1 . C C5 .8187(3) .1867(3) .5920(3) .0571(7) Uani d . 1 . C C6 .7127(3) .1935(3) .6993(2) .0483(6) Uani d . 1 . C C7 .7384(3) -.0441(3) .7007(3) .0523(6) Uani d . 1 . C C8 .6402(3) -.1138(3) .7128(3) .0555(7) Uani d . 1 . C C9 .4981(3) -.0023(3) .6851(3) .0473(6) Uani d . 1 . C C10 .4908(3) .1383(3) .7300(2) .0438(6) Uani d . 1 . C C11 .3610(3) -.0198(3) .7381(3) .0515(7) Uani d . 1 . C C12 .3259(4) -.0809(3) .8420(3) .0636(8) Uani d . 1 . C C13 .1836(4) -.0741(4) .8637(4) .0791(10) Uani d . 1 . C C14 .1128(4) -.0092(4) .7766(4) .0807(11) Uani d . 1 . C C15 .4187(3) .2564(3) .6501(3) .0511(6) Uani d . 1 . C C16 .3162(6) .5029(4) .6398(5) .0900(12) Uani d . 1 . C C17 .3566(11) .6059(6) .6797(7) .132(2) Uani d . 1 . C C18 .4099(3) .1770(3) .8693(2) .0458(6) Uani d . 1 . C C19 .1734(4) .2558(5) 1.0161(3) .0812(11) Uani d . 1 . C C20 .0162(5) .3095(7) 1.0104(7) .121(2) Uani d . 1 . C H1 .594(3) .297(3) .877(3) .066(8) Uiso d . 1 . H H4 .961(4) .270(3) .508(3) .079(10) Uiso d . 1 . H H5 .844(3) .123(3) .528(3) .059(8) Uiso d . 1 . H H8A .686(3) -.197(3) .655(3) .063(8) Uiso d . 1 . H H8B .616(3) -.136(3) .804(3) .067(9) Uiso d . 1 . H H9 .519(3) -.002(3) .595(2) .042(6) Uiso d . 1 . H H12 .391(4) -.130(4) .888(3) .090(12) Uiso d . 1 . H H13 .147(4) -.115(4) .935(4) .105(13) Uiso d . 1 . H H14 .026(4) -.007(4) .771(3) .096(12) Uiso d . 1 . H H16A .355(5) .476(5) .553(4) .113(16) Uiso d . 1 . H H16B .212(6) .536(5) .678(5) .14(2) Uiso d . 1 . H H17A .316(8) .623(7) .772(7) .21(3) Uiso d . 1 . H H17B .313(6) .687(6) .644(5) .15(2) Uiso d . 1 . H H17C .480(10) .557(9) .642(8) .26(4) Uiso d . 1 . H H19A .192(4) .320(4) 1.066(4) .095(11) Uiso d . 1 . H H19B .203(5) .152(5) 1.052(4) .122(15) Uiso d . 1 . H H20A .009(5) .245(6) .957(5) .137(18) Uiso d . 1 . H H20B -.012(10) .409(9) .978(9) .28(5) Uiso d . 1 . H H20C -.036(7) .311(6) 1.104(6) .17(2) Uiso d . 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 Cl1 .1108(8) .1527(11) .1532(11) -.1009(8) .0472(7) -.0953(9) Cl2 .0879(7) .0922(7) .1306(9) -.0654(6) -.0033(6) .0008(6) S .0578(5) .0954(6) .0791(6) -.0357(4) -.0368(4) .0009(4) O1 .0421(11) .0672(13) .094(2) -.0191(10) -.0222(10) -.0044(11) O2 .117(2) .0762(15) .0626(13) -.0353(14) -.0510(14) .0124(11) O3 .0857(15) .0522(12) .0752(14) -.0305(11) -.0369(12) .0125(10) O4 .0710(13) .0875(15) .0478(11) -.0436(12) -.0275(10) .0087(10) O5 .0468(10) .0653(12) .0548(11) -.0257(9) -.0083(8) -.0032(9) N .0393(11) .0515(13) .0560(13) -.0207(10) -.0146(9) -.0064(10) C1 .053(2) .079(2) .063(2) -.041(2) .0028(14) -.019(2) C2 .052(2) .072(2) .084(2) -.036(2) .002(2) -.026(2) C3 .048(2) .061(2) .083(2) -.0288(14) -.0130(15) .003(2) C4 .054(2) .071(2) .059(2) -.031(2) -.0098(14) .011(2) C5 .056(2) .064(2) .050(2) -.0257(15) -.0154(13) .0007(14) C6 .0407(13) .054(2) .053(2) -.0222(12) -.0148(11) -.0029(12) C7 .0468(15) .058(2) .053(2) -.0226(13) -.0173(12) -.0035(12) C8 .050(2) .051(2) .069(2) -.0209(13) -.0239(14) -.0015(15) C9 .0476(14) .0533(15) .0460(15) -.0230(12) -.0199(12) -.0040(11) C10 .0384(12) .0505(14) .0467(14) -.0212(11) -.0161(11) -.0002(11) C11 .0514(15) .053(2) .061(2) -.0262(13) -.0276(13) -.0040(13) C12 .060(2) .063(2) .082(2) -.035(2) -.031(2) .011(2) C13 .074(2) .081(2) .099(3) -.052(2) -.018(2) .005(2) C14 .059(2) .089(3) .109(3) -.042(2) -.031(2) -.008(2) C15 .0453(14) .058(2) .051(2) -.0236(13) -.0159(12) .0053(13) C16 .104(4) .060(2) .094(3) -.027(2) -.033(3) .026(2) C17 .211(8) .069(3) .122(5) -.070(4) -.048(5) .025(3) C18 .0489(14) .0474(14) .0482(14) -.0264(12) -.0157(12) -.0012(11) C19 .079(2) .101(3) .065(2) -.056(2) .011(2) -.023(2) C20 .074(3) .145(5) .136(5) -.068(3) .026(3) -.050(4) 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 Cl1 C2 . 1.726(3) ? Cl2 C3 . 1.731(3) ? S C14 . 1.696(4) yes S C11 . 1.721(3) yes O1 C7 . 1.214(3) yes O2 C15 . 1.189(3) yes O3 C15 . 1.313(3) yes O3 C16 . 1.461(4) yes O4 C18 . 1.194(3) yes O5 C18 . 1.320(3) yes O5 C19 . 1.467(4) yes N C7 . 1.377(4) yes N C6 . 1.434(3) yes N C10 . 1.470(3) yes C1 C2 . 1.380(4) ? C1 C6 . 1.383(4) ? C2 C3 . 1.382(4) ? C3 C4 . 1.372(4) ? C4 C5 . 1.376(4) ? C5 C6 . 1.379(4) ? C7 C8 . 1.503(4) yes C8 C9 . 1.523(4) yes C9 C11 . 1.496(4) yes C9 C10 . 1.574(3) yes C10 C18 . 1.525(3) yes C10 C15 . 1.535(4) yes C11 C12 . 1.358(4) yes C12 C13 . 1.412(4) yes C13 C14 . 1.346(5) yes C16 C17 . 1.470(7) yes C19 C20 . 1.489(7) yes _cod_database_code 2007104