#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009117.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_2009117 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1831 _journal_page_last 1833 _publ_section_title ; A new polymorph of sulfathiazole ; loop_ _publ_author_name 'Hughes, David S.' 'Hursthouse, Michael B.' 'Threlfall, Terry' 'Tavener, Stewart' _chemical_formula_sum 'C9 H9 N3 O2 S2' _chemical_formula_weight 255.31 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.399(2) _cell_length_b 15.132(3) _cell_length_c 14.280(3) _cell_angle_alpha 90 _cell_angle_beta 91.21(3) _cell_angle_gamma 90 _cell_volume 2246.6(8) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.51 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 S11 .17581(7) .40001(6) -.14444(6) .0275(2) Uani d . 1 . . S S12 .33345(8) .37399(7) .05805(6) .0404(3) Uani d . 1 . . S O11 .1372(2) .35111(16) -.22744(16) .0351(6) Uani d . 1 . . O O12 .11201(19) .37652(15) -.05911(16) .0317(6) Uani d . 1 . . O N11 .0924(3) .7823(2) -.1961(3) .0519(9) Uani d D 1 . . N H10 .129(3) .816(2) -.240(2) .042(10) Uiso d D 1 . . H H11 .036(4) .815(3) -.159(3) .092(17) Uiso d D 1 . . H N12 .3282(2) .38965(19) -.13676(18) .0288(7) Uani d . 1 . . N N13 .5198(2) .38573(18) -.05178(19) .0287(6) Uani d . 1 . . N H17 .5646 .3912 -.1014 .055(13) Uiso calc R 1 . . H C11 .1098(3) .6944(2) -.1880(2) .0315(8) Uani d . 1 . . C C12 .2078(3) .6499(2) -.2361(2) .0327(8) Uani d . 1 . . C H12 .2601 .6814 -.2762 .042(10) Uiso calc R 1 . . H C13 .2270(3) .5608(2) -.2246(2) .0301(8) Uani d . 1 . . C H13 .2918 .5325 -.2571 .022(8) Uiso calc R 1 . . H C14 .1496(3) .5122(2) -.1643(2) .0253(7) Uani d . 1 . . C C15 .0505(3) .5555(2) -.1180(2) .0280(8) Uani d . 1 . . C H15 -.0027 .5238 -.0787 .037(10) Uiso calc R 1 . . H C16 .0312(3) .6450(2) -.1301(2) .0305(8) Uani d . 1 . . C H16 -.0353 .6727 -.0991 .030(9) Uiso calc R 1 . . H C17 .3906(3) .3844(2) -.0549(2) .0273(7) Uani d . 1 . . C C18 .5758(3) .3777(3) .0362(2) .0366(9) Uani d . 1 . . C H18 .6642 .3766 .0475 .047(11) Uiso calc R 1 . . H C19 .4893(3) .3716(3) .1032(3) .0458(10) Uani d . 1 . . C H19 .5099 .3667 .1667 .070(14) Uiso calc R 1 . . H S21 .17103(7) .05317(6) .17760(6) .0286(2) Uani d . 1 . . S S22 .32040(8) .10341(8) -.01384(6) .0442(3) Uani d . 1 . . S O22 .0954(2) .09562(15) .10411(16) .0337(6) Uani d . 1 . . O O21 .1264(2) .06537(17) .27229(16) .0376(6) Uani d . 1 . . O N21 .1688(3) -.3323(2) .1077(2) .0326(7) Uani d D 1 . . N H20 .100(2) -.356(2) .077(2) .038(10) Uiso d D 1 . . H H21 .192(3) -.366(2) .1568(18) .034(10) Uiso d D 1 . . H N22 .3178(2) .08555(18) .18073(19) .0298(7) Uani d . 1 . . N N23 .5033(3) .1230(2) .1031(2) .0347(7) Uani d . 1 . . N H27 .5474 .1267 .1546 .033(10) Uiso calc R 1 . . H C21 .1670(3) -.2432(2) .1252(2) .0273(8) Uani d . 1 . . C C26 .0845(3) -.1869(2) .0750(2) .0344(8) Uani d . 1 . . C H26 .0267 -.2105 .0312 .035(9) Uiso calc R 1 . . H C25 .0873(3) -.0971(2) .0894(2) .0329(8) Uani d . 1 . . C H25 .0314 -.0608 .0552 .050(11) Uiso calc R 1 . . H C24 .1724(3) -.0601(2) .1542(2) .0255(7) Uani d . 1 . . C C23 .2561(3) -.1149(2) .2054(2) .0293(8) Uani d . 1 . . C H23 .3134 -.0906 .2492 .039(10) Uiso calc R 1 . . H C22 .2536(3) -.2050(2) .1910(2) .0297(8) Uani d . 1 . . C H22 .3098 -.2411 .2251 .040(10) Uiso calc R 1 . . H C27 .3776(3) .1022(2) .1020(2) .0282(8) Uani d . 1 . . C C28 .5577(4) .1382(3) .0176(3) .0454(10) Uani d . 1 . . C H28 .6437 .1528 .0099 .103(19) Uiso calc R 1 . . H C29 .4728(4) .1297(3) -.0526(3) .0552(12) Uani d . 1 . . C H29 .4926 .1370 -.1153 .066(13) 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 S11 .0228(4) .0311(5) .0284(5) .0004(3) .0002(3) -.0026(4) S12 .0271(5) .0705(7) .0238(5) -.0056(4) .0024(3) .0010(5) O11 .0335(13) .0350(15) .0365(14) .0007(10) -.0070(10) -.0115(11) O12 .0248(12) .0347(14) .0357(14) -.0012(10) .0055(10) .0025(11) N11 .064(2) .036(2) .057(2) .0119(17) .0298(18) .0190(18) N12 .0213(14) .0406(18) .0244(15) .0041(11) .0018(11) -.0002(13) N13 .0213(14) .0364(17) .0285(16) .0014(11) .0026(12) .0010(13) C11 .0324(18) .036(2) .0260(19) .0039(15) .0008(14) .0056(16) C12 .0335(19) .037(2) .0271(19) -.0010(15) .0060(14) .0099(16) C13 .0255(17) .040(2) .0250(18) .0049(15) .0019(13) -.0032(16) C14 .0230(16) .030(2) .0229(17) .0001(13) -.0011(13) -.0032(15) C15 .0275(17) .032(2) .0244(18) -.0044(14) .0029(13) -.0018(15) C16 .0231(17) .037(2) .0316(19) .0016(14) .0046(13) -.0012(17) C17 .0248(17) .031(2) .0266(18) -.0023(13) .0029(13) -.0026(15) C18 .0240(18) .053(3) .033(2) -.0016(15) -.0052(15) -.0009(18) C19 .033(2) .077(3) .028(2) -.0043(19) -.0055(15) -.004(2) S21 .0275(5) .0324(5) .0260(5) .0017(3) .0019(3) -.0017(4) S22 .0350(5) .0720(8) .0256(5) -.0069(4) .0002(4) .0033(5) O22 .0340(13) .0333(14) .0335(14) .0054(10) -.0024(10) .0023(11) O21 .0385(14) .0441(16) .0307(14) .0016(11) .0113(10) -.0037(11) N21 .0333(17) .0300(19) .0342(18) -.0030(13) -.0041(13) .0027(15) N22 .0289(15) .0339(17) .0266(16) -.0035(12) .0008(11) -.0016(13) N23 .0299(16) .045(2) .0290(17) -.0055(13) -.0037(12) .0015(14) C21 .0249(17) .032(2) .0247(18) -.0019(13) .0029(13) .0027(15) C26 .0304(18) .035(2) .038(2) -.0039(15) -.0117(15) .0020(17) C25 .0342(19) .033(2) .031(2) .0004(15) -.0099(15) .0049(17) C24 .0234(16) .0266(19) .0266(18) -.0007(13) .0007(13) .0034(15) C23 .0279(17) .036(2) .0238(18) -.0016(14) -.0028(13) .0006(16) C22 .0230(16) .039(2) .0273(18) .0011(14) -.0037(13) .0052(16) C27 .0311(18) .0249(19) .0285(19) .0007(13) -.0036(14) .0006(15) C28 .039(2) .064(3) .034(2) -.0075(18) .0062(17) .013(2) C29 .039(2) .099(4) .028(2) -.006(2) .0075(17) .013(2) 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 S11 O12 . 1.444(2) ? S11 O11 . 1.447(2) ? S11 N12 . 1.594(3) ? S11 C14 . 1.741(3) ? S12 C19 . 1.732(4) ? S12 C17 . 1.738(3) ? N11 C11 . 1.347(5) ? N12 C17 . 1.327(4) ? N13 C17 . 1.343(4) ? N13 C18 . 1.379(4) ? C11 C16 . 1.392(5) ? C11 C12 . 1.413(5) ? C12 C13 . 1.372(5) ? C13 C14 . 1.400(4) ? C14 C15 . 1.399(4) ? C15 C16 . 1.378(5) ? C18 C19 . 1.330(5) ? S21 O22 . 1.448(2) ? S21 O21 . 1.451(2) ? S21 N22 . 1.603(3) ? S21 C24 . 1.747(3) ? S22 C29 . 1.735(4) ? S22 C27 . 1.747(3) ? N21 C21 . 1.372(4) ? N22 C27 . 1.320(4) ? N23 C27 . 1.344(4) ? N23 C28 . 1.376(4) ? C21 C26 . 1.397(5) ? C21 C22 . 1.411(4) ? C26 C25 . 1.374(5) ? C25 C24 . 1.386(5) ? C24 C23 . 1.397(4) ? C23 C22 . 1.379(5) ? C28 C29 . 1.328(5) ?