#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008501.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_2008501 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _publ_section_title ; (25R)-3\b-Bromo-5\a-spirostan-6,23-dione ; loop_ _publ_author_name 'Angel Dago Morales' "Santiago Garc\'ia-Granda" "Mart\'in Andr\'es Iglesias-Arteaga" 'Francisco Coll-Manchado' _chemical_formula_sum 'C27 H39 Br O4' _chemical_formula_weight 507.49 _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+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 10.361(10) _cell_length_b 13.044(10) _cell_length_c 18.806(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2542(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.326 _diffrn_ambient_temperature 293(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 Br .95319(9) .97270(6) .88587(4) .0913(3) Uani d . 1 . . Br C1 1.0699(7) 1.1508(5) .7078(3) .072(2) Uani d . 1 . . C H1A 1.0001 1.2000 .7039 .080 Uiso calc R 1 . . H H1B 1.1504 1.1879 .7024 .080 Uiso calc R 1 . . H C2 1.0661(8) 1.1020(5) .7824(3) .071(2) Uani d . 1 . . C H2A 1.1428 1.0605 .7894 .080 Uiso calc R 1 . . H H2B 1.0660 1.1556 .8181 .080 Uiso calc R 1 . . H C3 .9494(8) 1.0371(6) .7912(3) .0645(19) Uani d . 1 . . C H3 .8729 1.0811 .7881 .080 Uiso calc R 1 . . H C4 .9396(7) .9544(5) .7339(4) .068(2) Uani d . 1 . . C H4A 1.0128 .9083 .7371 .080 Uiso calc R 1 . . H H4B .8613 .9148 .7405 .080 Uiso calc R 1 . . H C5 .9378(7) 1.0064(5) .6615(3) .0498(19) Uani d . 1 . . C H5 .8638 1.0532 .6617 .080 Uiso calc R 1 . . H C6 .9150(6) .9312(5) .6007(4) .048(2) Uani d . 1 . . C C7 .8960(6) .9840(5) .5303(3) .051(2) Uani d . 1 . . C H7A .8151 1.0215 .5313 .080 Uiso calc R 1 . . H H7B .8901 .9327 .4931 .080 Uiso calc R 1 . . H C8 1.0052(6) 1.0580(4) .5127(3) .0447(19) Uani d . 1 . . C H8 1.0828 1.0176 .5024 .080 Uiso calc R 1 . . H C9 1.0356(7) 1.1305(4) .5757(3) .0462(18) Uani d . 1 . . C H9 .9566 1.1705 .5831 .080 Uiso calc R 1 . . H C10 1.0580(8) 1.0727(5) .6465(4) .0532(19) Uani d . 1 . . C C11 1.1393(6) 1.2089(5) .5570(3) .065(2) Uani d . 1 . . C H11A 1.2204 1.1738 .5486 .080 Uiso calc R 1 . . H H11B 1.1514 1.2553 .5967 .080 Uiso calc R 1 . . H C12 1.1030(6) 1.2709(5) .4907(4) .057(2) Uani d . 1 . . C H12A 1.0265 1.3113 .5007 .080 Uiso calc R 1 . . H H12B 1.1727 1.3178 .4793 .080 Uiso calc R 1 . . H C13 1.0772(7) 1.2015(5) .4268(3) .0440(19) Uani d . 1 . . C C14 .9745(7) 1.1228(4) .4476(3) .0424(18) Uani d . 1 . . C H14 .8984 1.1632 .4607 .080 Uiso calc R 1 . . H C15 .9402(7) 1.0724(4) .3759(3) .061(2) Uani d . 1 . . C H15A .8585 1.0363 .3783 .080 Uiso calc R 1 . . H H15B 1.0071 1.0255 .3604 .080 Uiso calc R 1 . . H C16 .9318(7) 1.1676(5) .3272(4) .0462(19) Uani d . 1 . . C H16 .8417 1.1872 .3188 .080 Uiso calc R 1 . . H C17 1.0075(6) 1.2559(5) .3642(3) .0408(19) Uani d . 1 . . C H17 .9457 1.3057 .3835 .080 Uiso calc R 1 . . H C18 1.2039(6) 1.1496(4) .4029(4) .071(2) Uani d . 1 . . C H18A 1.2667 1.2012 .3916 .080 Uiso calc R 1 . . H H18B 1.1877 1.1082 .3617 .080 Uiso calc R 1 . . H H18C 1.2361 1.1071 .4407 .080 Uiso calc R 1 . . H C19 1.1798(6) 1.0061(5) .6424(3) .076(3) Uani d . 1 . . C H19A 1.1702 .9565 .6050 .080 Uiso calc R 1 . . H H19B 1.1922 .9713 .6869 .080 Uiso calc R 1 . . H H19C 1.2532 1.0488 .6327 .080 Uiso calc R 1 . . H C20 1.0855(6) 1.3070(4) .3049(4) .045(2) Uani d . 1 . . C H20 1.1765 1.2892 .3119 .080 Uiso calc R 1 . . H C21 1.0751(6) 1.4235(4) .3033(3) .060(2) Uani d . 1 . . C H22A 1.1076 1.4512 .3470 .080 Uiso calc R 1 . . H H22B .9863 1.4429 .2975 .080 Uiso calc R 1 . . H H22C 1.1248 1.4497 .2642 .080 Uiso calc R 1 . . H C22 1.0385(7) 1.2521(5) .2385(4) .0476(19) Uani d . 1 . . C C23 1.1377(8) 1.2383(6) .1779(4) .061(2) Uani d . 1 . . C C24 1.0830(7) 1.1980(5) .1103(4) .071(2) Uani d . 1 . . C H24A 1.0638 1.1256 .1157 .080 Uiso calc R 1 . . H H24B 1.1464 1.2051 .0726 .080 Uiso calc R 1 . . H C25 .9602(9) 1.2552(6) .0896(4) .074(2) Uani d . 1 . . C H25 .9843 1.3256 .0772 .080 Uiso calc R 1 . . H C26 .8701(7) 1.2597(6) .1519(4) .072(3) Uani d . 1 . . C H26A .7933 1.2978 .1389 .080 Uiso calc R 1 . . H H26B .8441 1.1908 .1649 .080 Uiso calc R 1 . . H C27 .8976(7) 1.2057(6) .0237(4) .108(3) Uani d . 1 . . C H27A .8214 1.2434 .0109 .080 Uiso calc R 1 . . H H27B .8747 1.1360 .0343 .080 Uiso calc R 1 . . H H27C .9575 1.2069 -.0152 .080 Uiso calc R 1 . . H O1 .9117(4) .8406(3) .6089(3) .0745(16) Uani d . 1 . . O O2 1.0004(4) 1.1527(3) .2601(2) .0523(13) Uani d . 1 . . O O3 .9311(5) 1.3078(3) .2111(2) .0584(14) Uani d . 1 . . O O4 1.2502(5) 1.2577(4) .1873(3) .096(2) Uani d . 1 . . O 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 Br .0983(6) .1038(6) .0720(5) -.0016(7) -.0061(6) .0212(6) C1 .087(7) .058(5) .070(5) -.014(5) -.031(5) .006(5) C2 .090(7) .063(5) .061(6) -.008(6) -.023(6) -.006(4) C3 .063(5) .068(5) .063(5) .002(6) -.009(5) .021(5) C4 .063(5) .058(5) .082(6) -.006(5) .000(5) .003(5) C5 .039(5) .052(6) .058(4) .007(5) -.001(5) .005(4) C6 .033(5) .039(5) .072(6) -.012(4) .002(4) .011(5) C7 .058(5) .043(5) .053(5) -.010(4) .005(4) .001(4) C8 .039(5) .027(4) .068(5) -.005(4) .004(4) .008(4) C9 .044(5) .032(4) .062(5) -.005(4) -.010(4) .003(4) C10 .051(5) .040(5) .068(5) -.010(5) -.010(5) .006(4) C11 .072(6) .056(5) .068(6) -.018(5) -.025(5) .018(5) C12 .065(6) .048(5) .060(5) -.025(4) -.014(4) .005(4) C13 .047(5) .036(4) .049(5) -.007(4) -.013(4) .006(4) C14 .037(5) .037(5) .053(5) .000(4) .003(4) -.003(4) C15 .073(5) .052(5) .057(5) -.020(4) .009(5) -.014(4) C16 .033(5) .044(5) .062(5) -.006(4) .010(4) -.004(4) C17 .038(5) .032(4) .052(5) -.007(4) .003(4) -.007(4) C18 .051(5) .063(5) .099(6) -.006(4) .020(5) .021(5) C19 .052(5) .082(7) .094(6) .002(5) -.004(4) .040(5) C20 .042(5) .032(4) .061(5) -.006(4) .001(4) -.007(4) C21 .064(6) .046(5) .070(5) -.005(4) -.004(4) -.008(4) C22 .037(5) .047(5) .058(5) -.009(5) .002(5) .008(5) C23 .066(6) .041(5) .076(7) -.002(5) .011(6) .008(5) C24 .073(6) .078(6) .063(6) -.013(5) .021(6) -.016(5) C25 .075(6) .079(6) .068(7) -.019(6) -.014(6) .008(5) C26 .051(6) .088(7) .078(7) -.010(5) -.002(6) .012(6) C27 .117(9) .140(9) .066(6) -.009(6) .018(6) -.001(6) O1 .099(5) .034(3) .090(4) -.019(3) .007(4) .004(3) O2 .058(4) .043(3) .056(3) -.010(3) .014(3) -.004(3) O3 .047(4) .068(3) .059(4) .007(3) -.008(3) -.010(3) O4 .048(4) .125(5) .116(5) -.023(4) .011(4) -.028(4) 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 Br C3 . 1.970(5) ? C1 C10 . 1.542(7) ? C1 C2 . 1.541(8) ? C1 H1A . .9700 ? C1 H1B . .9700 ? C2 C3 . 1.486(8) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 C4 . 1.527(7) ? C3 H3 . .9800 ? C4 C5 . 1.521(7) ? C4 H4A . .9700 ? C4 H4B . .9700 ? C5 C6 . 1.525(8) ? C5 C10 . 1.542(8) ? C5 H5 . .9800 ? C6 O1 . 1.193(6) ? C6 C7 . 1.504(8) ? C7 C8 . 1.524(7) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 C14 . 1.521(7) ? C8 C9 . 1.549(7) ? C8 H8 . .9800 ? C9 C11 . 1.526(8) ? C9 C10 . 1.547(7) ? C9 H9 . .9800 ? C10 C19 . 1.534(8) ? C11 C12 . 1.531(7) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.528(8) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.529(8) ? C13 C18 . 1.544(8) ? C13 C17 . 1.553(7) ? C14 C15 . 1.541(7) ? C14 H14 . .9800 ? C15 C16 . 1.546(7) ? C15 H15A . .9700 ? C15 H15B . .9700 ? C16 O2 . 1.461(7) ? C16 C17 . 1.558(7) ? C16 H16 . .9800 ? C17 C20 . 1.531(7) ? C17 H17 . .9800 ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? C20 C22 . 1.520(8) ? C20 C21 . 1.523(7) ? C20 H20 . .9800 ? C21 H22A . .9600 ? C21 H22B . .9600 ? C21 H22C . .9600 ? C22 O2 . 1.415(6) ? C22 O3 . 1.425(7) ? C22 C23 . 1.545(9) ? C23 O4 . 1.205(8) ? C23 C24 . 1.488(9) ? C24 C25 . 1.526(9) ? C24 H24A . .9700 ? C24 H24B . .9700 ? C25 C26 . 1.499(9) ? C25 C27 . 1.542(9) ? C25 H25 . .9800 ? C26 O3 . 1.426(7) ? C26 H26A . .9700 ? C26 H26B . .9700 ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? _cod_database_code 2008501