#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200203.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_2200203 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o129 _journal_page_last o130 _publ_section_title ; 18-Isopropyl-15-(4-nitrophenyl)-5,8,11-trioxa-2,14-dithiabicyclo[14.4.1]- henicosa-1(20),16,18-trien-21-one ; _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 'Mori, Akira' 'Kubo, Kanji' ' Yin, Bing Zhu' 'Takeshita, Hitoshi' _chemical_formula_moiety 'C25 H31 N O6 S2' _chemical_formula_sum 'C25 H31 N O6 S2' _chemical_formula_weight 505.63 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.6630(10) _cell_length_b 18.862(2) _cell_length_c 11.3630(10) _cell_angle_alpha 90.00 _cell_angle_beta 94.882(6) _cell_angle_gamma 90.00 _cell_volume 2490.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.348 _diffrn_ambient_temperature 296(2) 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 .81595(9) -.01427(6) .56115(10) .0506(3) Uani d . 1 . . S S2 .46212(9) .22020(6) .32535(11) .0579(3) Uani d . 1 . . S O1 .6073(2) .17902(16) .5094(3) .0653(9) Uani d . 1 . . O O2 .6767(3) -.08465(17) .3318(3) .0685(9) Uani d . 1 . . O O3 .4360(4) -.0311(2) .2020(3) .1099(14) Uani d . 1 . . O O4 .3702(3) .11006(19) .1300(3) .0876(11) Uani d . 1 . . O O5 1.0530(3) .2891(2) .9126(4) .1081(14) Uani d . 1 . . O O6 1.1901(3) .2278(2) .8541(3) .1036(14) Uani d . 1 . . O N1 1.0883(4) .2428(2) .8531(3) .0656(11) Uani d . 1 . . N C1 .6497(3) .1583(2) .4195(4) .0456(10) Uani d . 1 . . C C2 .7467(3) .10843(19) .4312(3) .0408(9) Uani d . 1 . . C C3 .8217(3) .0921(2) .3509(4) .0486(10) Uani d . 1 . . C H3 .8797 .0613 .3797 .058 Uiso calc R 1 . . H C4 .8300(3) .1124(2) .2318(4) .0482(10) Uani d . 1 . . C C5 .7444(4) .1476(2) .1657(4) .0561(12) Uani d . 1 . . C H5 .7591 .1557 .0877 .067 Uiso calc R 1 . . H C6 .6376(4) .1735(2) .1966(4) .0562(12) Uani d . 1 . . C H6 .5888 .1894 .1331 .067 Uiso calc R 1 . . H C7 .5938(3) .1792(2) .3032(4) .0452(10) Uani d . 1 . . C C8 .9397(4) .0905(2) .1787(4) .0593(12) Uani d . 1 . . C H8 1.0019 .0978 .2412 .071 Uiso calc R 1 . . H C9 .9719(4) .1331(3) .0762(4) .0781(16) Uani d . 1 . . C H9A 1.0433 .1158 .0510 .117 Uiso calc R 1 . . H H9B .9805 .1819 .0989 .117 Uiso calc R 1 . . H H9C .9128 .1289 .0124 .117 Uiso calc R 1 . . H C10 .9374(4) .0110(2) .1542(4) .0735(14) Uani d . 1 . . C H10A .9181 -.0139 .2234 .110 Uiso calc R 1 . . H H10B 1.0118 -.0041 .1337 .110 Uiso calc R 1 . . H H10C .8809 .0010 .0899 .110 Uiso calc R 1 . . H C11 .7674(3) .07791(19) .5566(3) .0418(9) Uani d . 1 . . C H11 .6939 .0796 .5924 .050 Uiso calc R 1 . . H C12 .6801(4) -.0610(2) .5373(4) .0629(13) Uani d . 1 . . C H12A .6947 -.1111 .5499 .076 Uiso calc R 1 . . H H12B .6309 -.0455 .5970 .076 Uiso calc R 1 . . H C13 .6148(4) -.0520(2) .4183(4) .0626(13) Uani d . 1 . . C H13A .5393 -.0735 .4186 .075 Uiso calc R 1 . . H H13B .6048 -.0020 .4005 .075 Uiso calc R 1 . . H C14 .6350(5) -.0687(3) .2141(4) .0869(17) Uani d . 1 . . C H14A .6825 -.0934 .1613 .104 Uiso calc R 1 . . H H14B .6448 -.0183 .2014 .104 Uiso calc R 1 . . H C15 .5119(5) -.0872(3) .1798(5) .0970(19) Uani d . 1 . . C H15A .5029 -.0989 .0964 .116 Uiso calc R 1 . . H H15B .4914 -.1288 .2237 .116 Uiso calc R 1 . . H C16 .3625(5) -.0142(3) .1077(5) .0846(16) Uani d . 1 . . C H16A .3088 -.0530 .0920 .101 Uiso calc R 1 . . H H16B .4057 -.0086 .0391 .101 Uiso calc R 1 . . H C17 .2976(4) .0509(3) .1246(5) .0799(15) Uani d . 1 . . C H17A .2386 .0566 .0597 .096 Uiso calc R 1 . . H H17B .2598 .0475 .1972 .096 Uiso calc R 1 . . H C18 .3107(4) .1729(3) .1419(5) .0912(18) Uani d . 1 . . C H18A .2554 .1667 .2001 .109 Uiso calc R 1 . . H H18B .2685 .1846 .0671 .109 Uiso calc R 1 . . H C19 .3905(4) .2333(2) .1792(4) .0663(13) Uani d . 1 . . C H19A .3468 .2771 .1782 .080 Uiso calc R 1 . . H H19B .4480 .2380 .1228 .080 Uiso calc R 1 . . H C20 .8527(3) .1218(2) .6332(3) .0425(10) Uani d . 1 . . C C21 .9691(3) .1202(2) .6194(4) .0502(11) Uani d . 1 . . C H21 .9961 .0922 .5603 .060 Uiso calc R 1 . . H C22 1.0461(4) .1593(2) .6917(4) .0549(11) Uani d . 1 . . C H22 1.1245 .1569 .6826 .066 Uiso calc R 1 . . H C23 1.0067(4) .2015(2) .7762(4) .0484(10) Uani d . 1 . . C C24 .8917(4) .2062(2) .7908(4) .0550(11) Uani d . 1 . . C H24 .8656 .2362 .8478 .066 Uiso calc R 1 . . H C25 .8148(4) .1660(2) .7196(4) .0528(11) Uani d . 1 . . C H25 .7366 .1685 .7297 .063 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 .0535(6) .0444(6) .0535(7) .0040(5) .0024(5) .0071(6) S2 .0490(7) .0513(7) .0724(8) .0109(5) -.0010(6) .0080(6) O1 .068(2) .077(2) .052(2) .0287(17) .0085(16) -.0043(17) O2 .067(2) .078(2) .059(2) .0078(17) -.0008(17) -.0060(18) O3 .143(3) .095(3) .080(3) .056(3) -.055(2) -.032(2) O4 .070(2) .065(2) .126(3) .010(2) -.003(2) -.012(2) O5 .112(3) .103(3) .105(3) .000(3) -.012(2) -.057(3) O6 .065(2) .142(4) .102(3) -.021(2) -.006(2) -.033(3) N1 .078(3) .065(3) .051(2) -.015(2) -.009(2) -.010(2) C1 .043(2) .041(2) .052(3) -.0034(19) -.001(2) -.007(2) C2 .039(2) .036(2) .047(2) .0004(18) -.0003(19) .0020(19) C3 .048(2) .047(3) .051(3) .003(2) .009(2) .003(2) C4 .055(3) .047(3) .044(3) .004(2) .008(2) .005(2) C5 .063(3) .067(3) .039(2) -.002(2) .011(2) .003(2) C6 .056(3) .060(3) .051(3) .002(2) -.003(2) .016(2) C7 .037(2) .040(2) .057(3) .0014(18) -.005(2) .008(2) C8 .064(3) .066(3) .049(3) .012(2) .011(2) .005(2) C9 .081(4) .072(4) .085(4) .000(3) .031(3) .008(3) C10 .086(4) .062(3) .075(3) .016(3) .020(3) -.003(3) C11 .045(2) .037(2) .044(2) .0070(18) .0069(18) .0063(19) C12 .068(3) .055(3) .067(3) -.011(2) .015(3) .006(2) C13 .057(3) .061(3) .071(3) -.005(2) .008(3) -.005(3) C14 .103(4) .092(4) .064(4) -.009(3) -.005(3) .000(3) C15 .104(5) .079(4) .100(5) .019(4) -.037(4) -.031(3) C16 .097(4) .075(4) .077(4) .002(3) -.021(3) -.003(3) C17 .079(4) .081(4) .076(4) .003(3) -.016(3) .004(3) C18 .074(4) .085(4) .109(5) .012(3) -.024(3) -.007(4) C19 .057(3) .059(3) .080(3) .015(2) -.013(2) .017(3) C20 .051(2) .040(2) .037(2) .0063(19) .0042(19) .005(2) C21 .050(3) .051(3) .050(3) .004(2) .010(2) .001(2) C22 .043(2) .066(3) .055(3) -.005(2) .003(2) .002(2) C23 .059(3) .043(2) .042(3) .001(2) .001(2) .003(2) C24 .063(3) .059(3) .043(3) .009(2) .003(2) -.008(2) C25 .046(2) .060(3) .052(3) .007(2) .003(2) .002(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 S1 C12 . 1.813(4) ? S1 C11 . 1.828(4) ? S2 C7 . 1.756(4) yes S2 C19 . 1.811(4) ? O1 C1 . 1.236(4) yes O2 C13 . 1.409(5) ? O2 C14 . 1.417(5) ? O3 C16 . 1.352(5) ? O3 C15 . 1.416(6) ? O4 C18 . 1.386(6) ? O4 C17 . 1.399(6) ? O5 N1 . 1.198(5) ? O6 N1 . 1.219(5) ? N1 C23 . 1.462(5) ? C1 C2 . 1.469(5) yes C1 C7 . 1.476(5) yes C2 C3 . 1.352(5) yes C2 C11 . 1.537(5) ? C3 C4 . 1.417(5) yes C4 C5 . 1.369(6) yes C4 C8 . 1.517(5) ? C5 C6 . 1.410(6) yes C6 C7 . 1.359(6) yes C8 C9 . 1.489(6) ? C8 C10 . 1.525(6) ? C11 C20 . 1.512(5) ? C12 C13 . 1.504(6) ? C14 C15 . 1.497(7) ? C16 C17 . 1.464(7) ? C18 C19 . 1.509(7) ? C20 C21 . 1.379(5) ? C20 C25 . 1.389(5) ? C21 C22 . 1.379(6) ? C22 C23 . 1.356(6) ? C23 C24 . 1.368(6) ? C24 C25 . 1.383(6) ? _cod_database_code 2200203