#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200362.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_2200362 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o394 _journal_page_last o395 _publ_section_title ; N-(4,4-Dimethoxy-1-oxo-1\l^6^-thianylidene)-4-methyl-1-benzenesulfonamide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Creaser, Steffen P.' 'Pyke, Simon M.' 'Tiekink, Edward R. T. ' _chemical_formula_moiety 'C14 H21 N O5 S2' _chemical_formula_sum 'C14 H21 N O5 S2' _chemical_formula_iupac 'C14 H21 N O5 S2' _chemical_formula_weight 347.44 _symmetry_cell_setting monoclinic 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 19.516(8) _cell_length_b 6.039(2) _cell_length_c 14.940(7) _cell_angle_alpha 90 _cell_angle_beta 112.17(3) _cell_angle_gamma 90 _cell_volume 1631.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 223 _exptl_crystal_density_diffrn 1.415 _diffrn_ambient_temperature 223 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 S1 .23417(4) .01127(12) .16572(5) .03030(18) Uani d . 1 . . S S2 .23138(3) -.22891(11) .00526(4) .02696(17) Uani d . 1 . . S O1 .15973(11) .0939(4) .13772(16) .0494(6) Uani d . 1 . . O O2 .23315(11) -.0155(3) -.03750(14) .0364(5) Uani d . 1 . . O O3 .28154(10) -.3964(3) -.00236(14) .0356(5) Uani d . 1 . . O O4 .47242(10) .0390(4) .35260(15) .0398(5) Uani d . 1 . . O O5 .38518(11) .3025(3) .35486(14) .0385(5) Uani d . 1 . . O N1 .24813(12) -.2078(4) .11972(15) .0285(5) Uani d . 1 . . N C2 .29228(15) .2295(5) .1580(2) .0348(6) Uani d . 1 . . C H2A .2803 .2669 .0907 .071(3) Uiso calc R 1 . . H H2B .2834 .3595 .1903 .071(3) Uiso calc R 1 . . H C3 .37379(15) .1656(5) .20428(19) .0335(6) Uani d . 1 . . C H3A .4037 .2881 .1978 .071(3) Uiso calc R 1 . . H H3B .3829 .0399 .1699 .071(3) Uiso calc R 1 . . H C4 .39764(14) .1060(5) .31161(19) .0309(6) Uani d . 1 . . C C5 .35510(15) -.0923(5) .3269(2) .0337(6) Uani d . 1 . . C H5A .3648 -.2196 .2939 .071(3) Uiso calc R 1 . . H H5B .3731 -.1265 .3954 .071(3) Uiso calc R 1 . . H C6 .27188(16) -.0537(5) .29020(19) .0360(6) Uani d . 1 . . C H6A .2617 .0667 .3264 .071(3) Uiso calc R 1 . . H H6B .2480 -.1858 .3015 .071(3) Uiso calc R 1 . . H C7 .14086(14) -.3356(5) -.04847(18) .0277(5) Uani d . 1 . . C C8 .08076(15) -.2028(5) -.0538(2) .0353(6) Uani d . 1 . . C H8 .0885 -.0618 -.0267 .071(3) Uiso calc R 1 . . H C9 .00969(16) -.2830(6) -.0996(2) .0409(7) Uani d . 1 . . C H9 -.0303 -.1941 -.1036 .071(3) Uiso calc R 1 . . H C10 -.00333(16) -.4939(5) -.1398(2) .0365(6) Uani d . 1 . . C C101 -.08120(18) -.5814(7) -.1893(3) .0519(9) Uani d . 1 . . C H10A -.1159 -.4718 -.1864 .071(3) Uiso calc R 1 . . H H10B -.0870 -.7137 -.1572 .071(3) Uiso calc R 1 . . H H10C -.0901 -.6144 -.2556 .071(3) Uiso calc R 1 . . H C11 .05722(17) -.6214(5) -.1342(2) .0402(7) Uani d . 1 . . C H11 .0493 -.7614 -.1622 .071(3) Uiso calc R 1 . . H C12 .12923(16) -.5463(5) -.0880(2) .0339(6) Uani d . 1 . . C H12 .1691 -.6361 -.0836 .071(3) Uiso calc R 1 . . H C41 .52506(17) .1986(6) .3479(3) .0526(9) Uani d . 1 . . C H41A .5741 .1386 .3773 .071(3) Uiso calc R 1 . . H H41B .5212 .3304 .3816 .071(3) Uiso calc R 1 . . H H41C .5152 .2338 .2815 .071(3) Uiso calc R 1 . . H C42 .40243(19) .2942(6) .4574(2) .0490(8) Uani d . 1 . . C H42A .3920 .4353 .4790 .071(3) Uiso calc R 1 . . H H42B .4539 .2598 .4904 .071(3) Uiso calc R 1 . . H H42C .3729 .1821 .4711 .071(3) Uiso calc R 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 S1 .0272(3) .0324(4) .0310(3) .0010(3) .0106(3) -.0050(3) S2 .0284(3) .0275(3) .0258(3) .0022(3) .0111(2) .0012(3) O1 .0305(11) .0601(15) .0540(13) .0088(11) .0119(10) -.0170(12) O2 .0432(11) .0318(11) .0345(10) -.0026(9) .0151(9) .0070(9) O3 .0335(10) .0390(12) .0367(10) .0089(9) .0160(8) -.0016(9) O4 .0271(10) .0430(13) .0444(11) -.0021(9) .0080(9) .0021(10) O5 .0460(12) .0308(11) .0355(10) -.0018(9) .0118(9) -.0050(9) N1 .0313(11) .0282(12) .0263(10) .0005(9) .0112(9) -.0006(9) C2 .0395(15) .0232(14) .0368(14) .0015(12) .0089(12) .0026(12) C3 .0356(14) .0325(15) .0327(14) -.0059(12) .0132(12) .0035(12) C4 .0310(13) .0284(15) .0308(13) -.0017(11) .0090(11) .0003(11) C5 .0367(15) .0330(16) .0290(13) -.0037(12) .0095(11) .0026(12) C6 .0400(15) .0425(17) .0281(13) -.0082(13) .0160(12) -.0054(13) C7 .0293(13) .0271(14) .0256(12) .0011(11) .0091(10) .0008(11) C8 .0320(14) .0300(15) .0409(15) .0032(12) .0102(12) -.0085(13) C9 .0310(14) .0449(19) .0448(16) .0048(13) .0119(13) -.0053(15) C10 .0352(14) .0392(17) .0339(13) -.0066(13) .0115(11) .0003(13) C101 .0411(17) .059(2) .0526(19) -.0131(16) .0140(15) -.0056(18) C11 .0447(17) .0280(16) .0432(16) -.0040(13) .0112(14) -.0047(13) C12 .0355(14) .0265(14) .0369(14) .0057(12) .0105(12) -.0015(12) C41 .0346(16) .061(2) .061(2) -.0107(16) .0160(15) -.0067(18) C42 .059(2) .050(2) .0371(16) -.0103(17) .0180(15) -.0132(15) 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 S1 O1 . 1.441(2) no S1 N1 . 1.561(2) no S1 C6 . 1.767(3) no S1 C2 . 1.771(3) no S2 O3 . 1.442(2) no S2 O2 . 1.445(2) no S2 N1 . 1.620(2) no S2 C7 . 1.764(3) no O4 C4 . 1.412(3) no O4 C41 . 1.430(4) no O5 C4 . 1.416(3) no O5 C42 . 1.440(3) no C2 C3 . 1.526(4) no C3 C4 . 1.534(4) no C4 C5 . 1.523(4) no C5 C6 . 1.523(4) no C7 C12 . 1.385(4) no C7 C8 . 1.398(4) no C8 C9 . 1.382(4) no C9 C10 . 1.390(4) no C10 C11 . 1.386(4) no C10 C101 . 1.512(4) no C11 C12 . 1.387(4) no _cod_database_code 2200362