#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006150.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_2006150 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 594 _journal_page_last 597 _publ_section_title ; Methanol Solvate of the 1:1 Molecular Complex of Trimethoprim and Sulfadimidine ; loop_ _publ_author_name 'Bettinetti, Giampiero' 'Sardone, Nicola' _chemical_formula_sum 'C27 H36 N8 O6 S' _chemical_formula_structural '(C14 H18 N4 O3)(C12 H14 N4 O2 S)CH3OH' _chemical_formula_iupac 'C14 H18 N4 O3, C12 H14 N4 O2 S1, C1 H4 O1' _chemical_formula_weight 600.69 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 7.8120(10) _cell_length_b 12.0000(10) _cell_length_c 17.1610(10) _cell_angle_alpha 78.92(2) _cell_angle_beta 84.32(2) _cell_angle_gamma 72.23(2) _cell_volume 1502.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(3) _exptl_crystal_density_diffrn 1.3282 _diffrn_ambient_temperature 293(3) _refine_ls_R_factor_obs .042 _refine_ls_wR_factor_obs .041 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 _atom_site_type_symbol S .44160(6) .41979(4) .37046(3) .03820(10) aniso . . S O1 .5568(2) .43990(10) .42271(9) .0503(5) aniso . . O O2 .3614(2) .51840(10) .30921(9) .0490(5) aniso . . O O3 .1989(2) 1.13130(10) .01880(10) .0632(6) aniso . . O O4 .2765(2) 1.11250(10) .16540(10) .0716(6) aniso . . O O5 .4361(2) .89570(10) .25511(9) .0672(6) aniso . . O O6 .0151(3) .6352(2) .2350(2) .1170(11) aniso . . O N1 .5479(2) .31520(10) .32070(10) .0424(5) aniso . . N N2 .7444(2) .13560(10) .30340(10) .0431(6) aniso . . N N3 .6297(2) .17090(10) .43370(10) .0432(6) aniso . . N N4 -.1777(2) .3027(2) .55510(10) .0542(6) aniso . . N N5 .8270(2) .44370(10) .06540(10) .0428(6) aniso . . N N6 .8807(3) .2664(2) .15230(10) .0673(7) aniso . . N N7 .6016(2) .39910(10) .16000(10) .0473(6) aniso . . N N8 .7757(3) .6207(2) -.01970(10) .0574(6) aniso . . N C1 .6458(2) .2016(2) .35510(10) .0384(6) aniso . . C C2 .8346(3) .0237(2) .33390(10) .0500(7) aniso . . C C3 .9448(4) -.0536(2) .2777(2) .0770(10) aniso . . C C4 .8241(3) -.0177(2) .4147(2) .0570(8) aniso . . C C5 .7211(3) .0583(2) .46330(10) .0483(7) aniso . . C C6 .7030(4) .0213(2) .5517(2) .0677(9) aniso . . C C7 .2691(2) .3737(2) .42710(10) .0365(6) aniso . . C C8 .2456(3) .3803(2) .50740(10) .0412(6) aniso . . C C9 .0978(3) .3560(2) .54990(10) .0433(7) aniso . . C C10 -.0292(3) .3268(2) .51260(10) .0416(6) aniso . . C C11 -.0007(3) .3171(2) .43200(10) .0470(7) aniso . . C C12 .1470(3) .3411(2) .38960(10) .0441(7) aniso . . C C13 .7664(3) .3729(2) .12500(10) .0442(7) aniso . . C C14 .4859(3) .5035(2) .12840(10) .0450(7) aniso . . C C15 .5299(3) .5829(2) .06750(10) .0403(6) aniso . . C C16 .7105(3) .5494(2) .03840(10) .0412(6) aniso . . C C17 .3918(3) .6960(2) .03340(10) .0457(6) aniso . . C C18 .3792(2) .8053(2) .06870(10) .0390(6) aniso . . C C19 .4268(3) .7961(2) .14560(10) .0434(6) aniso . . C C20 .3975(3) .8975(2) .17840(10) .0467(7) aniso . . C C21 .5391(4) .7860(3) .2982(2) .0772(11) aniso . . C C22 .3211(3) 1.0092(2) .13460(10) .0473(7) aniso . . C C23 .4130(4) 1.1424(2) .1947(2) .0883(11) aniso . . C C24 .2748(3) 1.0177(2) .05710(10) .0452(6) aniso . . C C25 .1461(3) 1.1456(2) -.0607(2) .0697(9) aniso . . C C26 .3038(3) .9170(2) .02400(10) .0435(7) aniso . . C C27 -.0506(5) .5538(3) .2119(2) .1191(14) aniso . . C H1N .559(4) .332(2) .2714(16) .041(9) iso . N1 H HN4a -.213(4) .343(2) .6044(16) .046(9) iso . N4 H HN4b -.262(4) .310(2) .5294(16) .042(9) iso . N4 H HN6a .991(4) .240(2) .1306(16) .045(9) iso . N6 H HN6b .855(4) .224(2) .1918(16) .048(9) iso . N6 H HN8a .717(4) .699(2) -.0288(16) .044(9) iso . N8 H HN8b .904(4) .601(2) -.0336(16) .058(9) iso . N8 H H_O6 .149(4) .589(2) .2688(16) .114(9) iso . O6 H H3A .914(4) -.039(2) .2309(17) .0633000 iso . C3 H H3B 1.042(4) -.126(2) .2995(17) .0633000 iso . C3 H H3C 1.023(4) -.009(2) .2555(17) .0633000 iso . C3 H H4 .888(4) -.103(2) .4354(17) .0633000 iso . C4 H H6A .581(4) .038(2) .5677(17) .0633000 iso . C6 H H6B .764(4) -.056(2) .5654(17) .0633000 iso . C6 H H6C .735(4) .082(2) .5860(17) .0633000 iso . C6 H H8 .333(4) .407(2) .5330(17) .0633000 iso . C8 H H9 .075(4) .365(2) .6068(17) .0633000 iso . C9 H H11 -.088(4) .291(2) .4067(17) .0633000 iso . C11 H H12 .167(4) .331(2) .3321(17) .0633000 iso . C12 H H14 .368(4) .523(2) .1541(17) .0633000 iso . C14 H H17B .418(4) .716(2) -.0242(17) .0633000 iso . C17 H H17A .272(4) .682(2) .0411(17) .0633000 iso . C17 H H19 .476(4) .722(2) .1728(17) .0633000 iso . C19 H H21A .556(4) .803(2) .3463(17) .0633000 iso . C21 H H21B .655(4) .755(2) .2687(17) .0633000 iso . C21 H H21C .477(4) .722(2) .3055(17) .0633000 iso . C21 H H23C .454(4) 1.116(2) .2442(17) .0633000 iso . C23 H H23A .362(4) 1.225(2) .2046(17) .0633000 iso . C23 H H23B .542(4) 1.090(2) .1815(17) .0633000 iso . C23 H H25A .098(4) 1.233(2) -.0747(17) .0633000 iso . C25 H H25B .052(4) 1.101(2) -.0642(17) .0633000 iso . C25 H H25C .258(4) 1.112(2) -.1001(17) .0633000 iso . C25 H H26 .276(4) .920(2) -.0270(17) .0633000 iso . C26 H H27B -.174(4) .592(2) .1849(17) .0633000 iso . C27 H H27A .043(4) .472(2) .1999(17) .0633000 iso . C27 H H27C -.109(4) .509(2) .2594(17) .0633000 iso . C27 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 S .0366(2) .0303(2) .0449(2) -.0060(2) -.0016(2) -.0059(2) O1 .0450(7) .0506(6) .0599(8) -.0179(5) -.0036(6) -.0153(6) O2 .0500(7) .0321(6) .0529(8) -.0022(6) -.0011(7) .0021(6) O3 .0682(9) .0349(7) .0746(10) -.0035(7) -.0123(8) .0015(7) O4 .0698(10) .0495(7) .1073(11) .0037(7) -.0238(9) -.0391(7) O5 .0860(11) .0582(8) .0561(8) .0034(8) -.0205(8) -.0219(7) O6 .1049(15) .1140(16) .1329(17) -.0025(13) -.0413(13) -.0332(14) N1 .0472(8) .0326(7) .0402(8) -.0018(6) .0002(7) -.0045(6) N2 .0417(8) .0329(7) .0504(9) -.0059(6) .0022(7) -.0066(7) N3 .0429(8) .0354(7) .0456(9) -.0066(6) -.0016(7) -.0033(7) N4 .0431(8) .0503(9) .0611(11) -.0143(7) .0024(8) -.0003(8) N5 .0432(8) .0327(7) .0465(9) -.0082(6) .0057(7) -.0039(7) N6 .0538(10) .0426(9) .0760(13) .0033(8) .0185(10) .0143(9) N7 .0448(8) .0397(8) .0480(9) -.0055(7) .0071(8) -.0028(7) N8 .0536(9) .0387(8) .0648(11) -.0104(7) .0057(9) .0069(8) C1 .0341(8) .0314(8) .0478(10) -.0083(6) -.0017(8) -.0061(7) C2 .0469(11) .0344(9) .0644(13) -.0047(8) .0030(10) -.0095(9) C3 .0923(19) .0481(12) .0737(16) .0092(13) .0145(15) -.0135(12) C4 .0610(13) .0333(9) .0641(13) -.0029(9) -.0001(11) .0006(10) C5 .0472(10) .0376(9) .0528(11) -.0109(8) -.0045(9) .0007(9) C6 .0804(16) .0521(12) .0533(13) -.0104(11) -.0030(12) .0069(11) C7 .0341(8) .0307(8) .0420(9) -.0048(6) -.0029(7) -.0061(7) C8 .0425(9) .0356(8) .0421(9) -.0077(7) -.0083(8) -.0038(7) C9 .0461(10) .0367(9) .0409(10) -.0072(7) -.0031(8) -.0023(8) C10 .0380(9) .0282(8) .0506(11) -.0039(7) -.0022(8) .0002(8) C11 .0419(9) .0469(9) .0541(11) -.0145(7) -.0050(9) -.0111(8) C12 .0421(9) .0467(9) .0448(10) -.0119(7) -.0030(8) -.0119(8) C13 .0447(10) .0344(8) .0482(10) -.0082(7) .0041(9) -.0049(8) C14 .0440(10) .0420(9) .0455(10) -.0065(8) .0031(9) -.0098(8) C15 .0438(9) .0339(8) .0425(9) -.0065(7) -.0027(8) -.0102(7) C16 .0465(9) .0333(8) .0424(9) -.0107(7) -.0007(8) -.0075(7) C17 .0485(10) .0380(9) .0477(10) -.0027(8) -.0084(9) -.0093(8) C18 .0335(8) .0357(8) .0449(10) -.0050(7) .0011(8) -.0081(7) C19 .0421(10) .0381(9) .0459(10) -.0023(8) -.0028(8) -.0085(8) C20 .0438(10) .0484(10) .0479(10) -.0035(8) -.0039(9) -.0156(8) C21 .0986(19) .0697(15) .0539(13) .0049(15) -.0241(13) -.0139(11) C22 .0419(10) .0384(9) .0638(12) -.0012(8) -.0052(9) -.0187(8) C23 .0985(17) .0635(13) .1161(19) -.0227(11) -.0349(14) -.0292(12) C24 .0378(9) .0337(8) .0579(12) -.0041(7) -.0009(9) -.0041(8) C25 .0637(13) .0533(12) .0736(16) -.0105(11) -.0135(12) .0131(12) C26 .0409(9) .0396(9) .0446(10) -.0072(7) -.0017(8) -.0038(8) C27 .124(2) .092(2) .146(3) -.0084(18) -.0681(18) -.0263(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S O1 1.431(2) yes S O2 1.4480(10) yes S N1 1.621(2) yes S C7 1.748(2) yes O3 C24 1.372(2) yes O3 C25 1.428(3) yes O4 C22 1.375(3) yes O4 C23 1.389(4) yes O5 C20 1.374(3) yes O5 C21 1.423(3) yes O6 C27 1.366(6) yes O6 H_O6 1.18(2) no N1 C1 1.391(2) yes N1 H1N .83(2) no N2 C1 1.332(3) yes N2 C2 1.341(2) yes N3 C1 1.332(3) yes N3 C5 1.346(2) yes N4 C10 1.384(3) yes N4 HN4a 1.03(2) no N4 HN4b .80(3) no N5 C13 1.344(3) yes N5 C16 1.344(2) yes N6 C13 1.344(2) yes N6 HN6a .89(2) no N6 HN6b .81(2) no N7 C13 1.337(3) yes N7 C14 1.351(2) yes N8 C16 1.351(3) yes N8 HN8a .90(2) no N8 HN8b .98(2) no C2 C3 1.491(4) no C2 C4 1.383(3) no C3 H3A .83(2) no C3 H3B 1.00(2) no C3 H3C .94(3) no C4 C5 1.373(3) no C4 H4 1.00(2) no C5 C6 1.502(3) no C6 H6A .94(2) no C6 H6B .90(2) no C6 H6C 1.12(3) no C7 C8 1.385(3) no C7 C12 1.387(3) no C8 C9 1.382(3) no C8 H8 1.00(3) no C9 C10 1.393(3) no C9 H9 1.00(2) no C10 C11 1.401(3) no C11 C12 1.379(3) no C11 H11 1.00(3) no C12 H12 1.01(2) no C14 C15 1.365(3) no C14 H14 .97(2) no C15 C16 1.412(3) no C15 C17 1.508(2) no C17 C18 1.520(3) no C17 H17B .99(2) no C17 H17A .99(3) no C18 C19 1.382(3) no C18 C26 1.394(2) no C19 C20 1.384(3) no C19 H19 .91(2) no C20 C22 1.390(3) no C21 H21A .92(3) no C21 H21B 1.00(2) no C21 H21C 1.01(3) no C22 C24 1.390(3) no C23 H23C .90(2) no C23 H23A .99(2) no C23 H23B 1.04(2) no C24 C26 1.380(3) no C25 H25A .99(2) no C25 H25B 1.04(3) no C25 H25C 1.07(2) no C26 H26 .91(3) no C27 H27B 1.04(2) no C27 H27A 1.07(2) no C27 H27C 1.04(2) no _cod_database_code 2006150