#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006436.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_2006436 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1082 _journal_page_last 1084 _publ_section_title ; An Estrone--Glucuronide Conjugate ; loop_ _publ_author_name 'C. Mark Smales' 'Leonard F. Blackwell' 'Joyce M. Waters' 'Anthony K. Burrell' _chemical_name_common 'estrone-3-glucuronide' _chemical_formula_moiety 'C24 H30 O8.H2 O' _chemical_formula_sum 'C24 H32 O9' _chemical_formula_weight 464.50 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.0337(2) _cell_length_b 8.3981(2) _cell_length_c 37.9873(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2243.90(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.375 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0513 _refine_ls_wR_factor_obs .1135 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 O1 2.0124(5) 1.1109(5) .18265(12) .0855(13) Uani d . 1 . O O2 .7639(3) .4363(3) .10569(6) .0313(6) Uani d . 1 . O O3 .5665(4) .5779(3) .07031(6) .0306(6) Uani d . 1 . O O4 .2182(5) .7641(3) .02054(8) .0590(10) Uani d . 1 . O O5 .4759(4) .8648(3) .04604(7) .0381(7) Uani d . 1 . O O6 .7037(4) .1581(3) .06395(7) .0394(7) Uani d . 1 . O H6A .8072(4) .1805(3) .07436(7) .047 Uiso d R 1 . H O7 .3174(4) .1537(3) .03656(6) .0337(7) Uani d . 1 . O H7A .2034(4) .1788(3) .05932(6) .040 Uiso d R 1 . H O8 .2151(4) .4503(3) .00477(7) .0483(8) Uani d . 1 . O H8A .1871(4) .5465(3) .00008(7) .058 Uiso d R 1 . H O9 1.0710(4) .1505(4) .09133(8) .0540(8) Uani d . 1 . O C1 1.1352(5) .7461(5) .10940(10) .0327(10) Uani d . 1 . C H1A 1.1698(17) .839(5) .0987(5) .039 Uiso d R 1 . H C2 .9718(6) .6691(5) .09794(10) .0321(10) Uani d . 1 . C H2A .899(4) .711(2) .0804(9) .038 Uiso d R 1 . H C3 .9214(5) .5278(4) .11394(9) .0267(9) Uani d . 1 . C C4 1.0291(5) .4701(5) .14208(9) .0306(9) Uani d . 1 . C H4A .9871(17) .371(4) .1547(5) .037 Uiso d R 1 . H C5 1.1922(5) .5470(5) .15275(9) .0314(9) Uani d . 1 . C C6 1.3039(6) .4757(6) .18346(11) .0412(10) Uani d . 1 . C H6B 1.289(6) .358(6) .1811(10) .049 Uiso d . 1 . H H6C 1.241(6) .509(5) .2056(11) .049 Uiso d . 1 . H C7 1.5065(6) .5360(5) .18530(11) .0377(10) Uani d . 1 . C H7B 1.582(6) .487(5) .1659(11) .045 Uiso d . 1 . H H7C 1.562(6) .501(5) .2094(11) .045 Uiso d . 1 . H C8 1.5105(5) .7169(4) .18243(9) .0283(8) Uani d . 1 . C H8B 1.4250 .7619 .2001 .034 Uiso d . 1 . H C9 1.4396(5) .7675(5) .14549(9) .0304(9) Uani d . 1 . C H9A 1.5325 .7244 .1289 .036 Uiso d . 1 . H C10 1.2497(5) .6883(4) .13631(9) .0285(9) Uani d . 1 . C C11 1.4438(6) .9490(5) .14058(12) .0389(10) Uani d . 1 . C H11A 1.339(6) .999(5) .1562(11) .047 Uiso d . 1 . H H11B 1.405(6) .978(5) .1163(12) .047 Uiso d . 1 . H C12 1.6421(6) 1.0188(6) .14840(12) .0408(11) Uani d . 1 . C H12A 1.729(6) .974(5) .1297(11) .049 Uiso d . 1 . H H12B 1.637(6) 1.128(6) .1471(11) .049 Uiso d . 1 . H C13 1.7081(5) .9712(5) .18461(10) .0333(9) Uani d . 1 . C C14 1.7074(5) .7865(4) .18750(9) .0280(8) Uani d . 1 . C H14A 1.7851 .7474 .1679 .034 Uiso d . 1 . H C15 1.8235(6) .7514(6) .22101(12) .0427(11) Uani d . 1 . C H15A 1.874(6) .645(6) .2234(11) .051 Uiso d . 1 . H H15B 1.739(7) .772(5) .2411(12) .051 Uiso d . 1 . H C16 1.9850(7) .8726(6) .21832(14) .0496(12) Uani d . 1 . C H16A 2.005(7) .925(6) .2394(12) .060 Uiso d . 1 . H H16B 2.094(7) .816(6) .2075(12) .060 Uiso d . 1 . H C17 1.9158(6) 1.0021(5) .19390(12) .0464(11) Uani d . 1 . C C18 1.5919(7) 1.0548(6) .21328(12) .0519(12) Uani d . 1 . C H18A 1.6405(7) 1.0252(6) .23597(12) .062 Uiso d R 1 . H H18B 1.4614(7) 1.0224(6) .21142(12) .062 Uiso d R 1 . H H18C 1.6005(7) 1.1682(6) .21050(12) .062 Uiso d R 1 . H C19 .6871(5) .4435(4) .07143(9) .0279(8) Uani d . 1 . C H19A .7868 .4517 .0538 .033 Uiso d . 1 . H C20 .5747(5) .2890(4) .06719(9) .0262(8) Uani d . 1 . C H20A .5009 .2736 .0886 .031 Uiso d . 1 . H C21 .4372(5) .2920(4) .03636(9) .0269(9) Uani d . 1 . C H21A .5117 .2885 .0146 .032 Uiso d . 1 . H C22 .3254(5) .4468(5) .03600(9) .0290(9) Uani d . 1 . C H22A .2405 .4490 .0566 .035 Uiso d . 1 . H C23 .4641(5) .5841(4) .03781(9) .0269(9) Uani d . 1 . C H23A .5564 .5717 .0186 .032 Uiso d . 1 . H C24 .3730(6) .7448(5) .03429(10) .0323(10) Uani d . 1 . C 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 O1 .054(2) .070(3) .133(3) -.029(2) -.028(2) .037(2) O2 .0338(15) .0365(15) .0235(13) -.0063(14) -.0109(11) .0019(11) O3 .0353(15) .0263(14) .0302(14) .0019(12) -.0085(12) -.0057(11) O4 .074(2) .031(2) .071(2) .009(2) -.041(2) -.0020(15) O5 .038(2) .0260(15) .050(2) -.0074(13) -.0045(14) -.0067(12) O6 .0331(15) .035(2) .050(2) .0092(13) -.0196(13) -.0040(13) O7 .037(2) .0246(14) .040(2) -.0070(13) -.0066(13) -.0027(12) O8 .062(2) .035(2) .047(2) .008(2) -.032(2) -.0075(13) O9 .037(2) .061(2) .064(2) .005(2) .006(2) -.001(2) C1 .036(2) .032(2) .030(2) -.005(2) -.003(2) .006(2) C2 .037(2) .035(2) .025(2) -.001(2) -.008(2) .003(2) C3 .025(2) .031(2) .024(2) -.004(2) -.002(2) -.003(2) C4 .031(2) .036(2) .025(2) -.003(2) -.002(2) .003(2) C5 .031(2) .040(2) .023(2) -.002(2) -.003(2) .001(2) C6 .040(2) .045(3) .038(2) -.012(2) -.016(2) .011(2) C7 .036(2) .040(2) .037(2) -.003(2) -.009(2) .007(2) C8 .030(2) .035(2) .021(2) -.001(2) .001(2) .001(2) C9 .033(2) .036(2) .022(2) -.004(2) -.004(2) -.001(2) C10 .030(2) .032(2) .023(2) -.003(2) .000(2) .002(2) C11 .044(3) .043(2) .030(2) -.014(2) -.010(2) .006(2) C12 .043(3) .039(3) .040(3) -.010(2) -.008(2) .001(2) C13 .032(2) .035(2) .033(2) -.004(2) -.004(2) -.003(2) C14 .022(2) .038(2) .024(2) -.002(2) .004(2) -.003(2) C15 .035(3) .052(3) .041(2) -.004(2) -.015(2) .009(2) C16 .040(3) .052(3) .057(3) -.002(2) -.018(2) .000(2) C17 .035(2) .049(3) .055(3) -.009(2) -.010(2) -.005(2) C18 .057(3) .047(3) .052(3) .011(3) -.011(2) -.008(2) C19 .028(2) .032(2) .024(2) .000(2) -.001(2) .000(2) C20 .022(2) .028(2) .029(2) .003(2) -.003(2) -.001(2) C21 .028(2) .025(2) .028(2) -.004(2) -.003(2) -.002(2) C22 .033(2) .028(2) .026(2) .000(2) -.005(2) -.004(2) C23 .028(2) .031(2) .022(2) .001(2) -.006(2) -.001(2) C24 .038(2) .032(2) .026(2) .003(2) -.004(2) -.003(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 O1 C17 . 1.216(5) yes O2 C3 . 1.384(4) yes O2 C19 . 1.410(4) yes O3 C19 . 1.413(4) yes O3 C23 . 1.430(4) yes O4 C24 . 1.219(5) yes O5 C24 . 1.318(5) yes O6 C20 . 1.431(4) yes O7 C21 . 1.435(4) yes O8 C22 . 1.418(4) yes C1 C2 . 1.388(5) yes C1 C10 . 1.389(5) yes C2 C3 . 1.380(5) yes C3 C4 . 1.397(5) yes C4 C5 . 1.377(5) yes C5 C10 . 1.400(5) yes C5 C6 . 1.529(5) yes C6 C7 . 1.514(6) yes C7 C8 . 1.523(6) yes C8 C14 . 1.516(5) yes C8 C9 . 1.549(5) yes C9 C10 . 1.532(5) yes C9 C11 . 1.535(6) yes C11 C12 . 1.542(6) yes C12 C13 . 1.506(6) yes C13 C17 . 1.526(6) yes C13 C18 . 1.532(6) yes C13 C14 . 1.555(5) yes C14 C15 . 1.541(5) yes C15 C16 . 1.528(7) yes C16 C17 . 1.510(7) yes C19 C20 . 1.528(5) yes C20 C21 . 1.519(5) yes C21 C22 . 1.519(5) yes C22 C23 . 1.512(5) yes C23 C24 . 1.500(5) yes _cod_database_code 2006436