#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007192.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_2007192 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 521 _journal_page_last 523 _publ_section_title ; 17\a-(4-Chlorobenzoyloxy)-3-methoxy-13\a-gona-1,3,5(10)-triene ; loop_ _publ_author_name 'Kuhl, Alexander' 'Schollmeyer, Dieter' 'Sch\"urmann, Markus' 'Preut, Hans' 'Kreiser, Wolfgang' _chemical_formula_moiety 'C25 H27 Cl O3' _chemical_formula_sum 'C25 H27 Cl O3' _chemical_formula_weight 410.92 _chemical_melting_point .44E-305 _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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 5.4759(7) _cell_length_b 7.4682(6) _cell_length_c 50.997(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2085.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.309 _diffrn_ambient_temperature 298(2) _refine_ls_R_factor_obs .060 _refine_ls_wR_factor_obs .156 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 C1 .1115(9) -.4019(5) .17666(8) .0521(10) Uani d . 1 . C H1 .1502(9) -.4790(5) .16239(8) .062(14) Uiso d R 1 . H C2 -.0557(9) -.4485(6) .19538(8) .0537(10) Uani d . 1 . C H2 -.1617(9) -.5581(6) .19525(8) .065(14) Uiso d R 1 . H C3 -.1200(8) -.3277(6) .21479(8) .0502(10) Uani d . 1 . C C4 -.0096(8) -.1594(6) .21438(8) .0500(10) Uani d . 1 . C H4 -.0441(8) -.0815(6) .22869(8) .084(17) Uiso d R 1 . H C5 .1549(8) -.1114(5) .19512(7) .0449(9) Uani d . 1 . C C6 .2548(10) .0778(6) .19499(8) .0552(11) Uani d . 1 . C H6A .2684(10) .1387(6) .21220(8) .053(9) Uiso d R 1 . H H6B .1208(10) .1587(6) .18520(8) .053(9) Uiso d R 1 . H C7 .4923(9) .0968(6) .17988(8) .0527(11) Uani d . 1 . C H7A .6167(9) .0591(6) .19067(8) .092(13) Uiso d R 1 . H H7B .5382(9) .2200(6) .17128(8) .092(13) Uiso d R 1 . H C8 .4656(8) .0117(5) .15276(7) .0404(9) Uani d . 1 . C H8 .3122(8) .0601(5) .14297(7) .044(11) Uiso d R 1 . H C9 .4210(8) -.1911(5) .15559(8) .0439(9) Uani d . 1 . C H9 .5696(8) -.2391(5) .16264(8) .046(11) Uiso d R 1 . H C10 .2257(8) -.2336(5) .17584(7) .0421(9) Uani d . 1 . C C11 .3718(9) -.2726(6) .12864(7) .0477(10) Uani d . 1 . C H11A .2296(9) -.2200(6) .12093(7) .053(9) Uiso d R 1 . H H11B .3309(9) -.3999(6) .13107(7) .053(9) Uiso d R 1 . H C12 .5904(9) -.2452(5) .11063(8) .0498(10) Uani d . 1 . C H12A .5842(9) -.2995(5) .09660(8) .048(9) Uiso d R 1 . H H12B .7203(9) -.3198(5) .11997(8) .048(9) Uiso d R 1 . H C13 .6707(8) -.0503(6) .10904(8) .0466(9) Uani d . 1 . C H13 .8198(8) -.0394(6) .09905(8) .038(10) Uiso d R 1 . H C14 .6887(8) .0479(6) .13530(8) .0483(10) Uani d . 1 . C H14 .8441(8) .0211(6) .14399(8) .045(12) Uiso d R 1 . H C15 .7089(11) .2463(7) .12668(9) .0663(14) Uani d . 1 . C H15A .6273(11) .3397(7) .13911(9) .088(13) Uiso d R 1 . H H15B .8737(11) .2597(7) .11871(9) .088(13) Uiso d R 1 . H C16 .5800(16) .2619(7) .10054(10) .091(2) Uani d . 1 . C H16A .6885(16) .3117(7) .08739(10) .21(4) Uiso calc R 1 . H H16B .4374(16) .3383(7) .10202(10) .21(4) Uiso calc R 1 . H C17 .5048(9) .0693(6) .09318(8) .0519(11) Uani d . 1 . C H17 .2977(9) .0606(6) .09655(8) .092(19) Uiso d R 1 . H C1' .4247(7) .0366(5) .02162(7) .0385(8) Uani d . 1 . C C2' .6406(7) -.0493(6) .01473(8) .0442(9) Uani d . 1 . C H2' .7643(7) -.0605(6) .02885(8) .046(11) Uiso d R 1 . H C3' .6852(8) -.0927(6) -.01080(8) .0474(9) Uani d . 1 . C H3' .8137(8) -.1392(6) -.01769(8) .062(15) Uiso d R 1 . H C4' .5178(8) -.0474(6) -.02976(8) .0477(10) Uani d . 1 . C C5' .3036(8) .0411(6) -.02363(8) .0485(10) Uani d . 1 . C H5' .1876(8) .0799(6) -.03825(8) .071(15) Uiso d R 1 . H C6' .2573(8) .0830(6) .00200(8) .0447(9) Uani d . 1 . C H6' .1016(8) .1585(6) .00601(8) .075(15) Uiso d R 1 . H C7' .3638(8) .0803(5) .04924(8) .0460(9) Uani d . 1 . C C8' -.4278(12) -.5157(8) .23348(11) .082(2) Uani d . 1 . C H8'A -.555(4) -.508(2) .2464(5) .094(12) Uiso calc R 1 . H H8'B -.3281(17) -.6189(9) .2369(7) .094(12) Uiso calc R 1 . H H8'C -.500(5) -.526(3) .2164(2) .094(12) Uiso calc R 1 . H O1 -.2802(7) -.3576(5) .23462(6) .0666(9) Uani d . 1 . O O2 .5428(5) .0344(4) .06568(5) .0508(7) Uani d . 1 . O O3 .1754(7) .1496(6) .05619(7) .0782(11) Uani d . 1 . O Cl .5726(3) -.1096(2) -.06227(2) .0746(4) Uani d . 1 . Cl 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 C1 .065(3) .038(2) .054(2) -.003(2) .004(2) -.002(2) C2 .057(3) .045(2) .059(2) -.003(2) -.004(2) .004(2) C3 .050(2) .054(2) .046(2) -.001(2) -.001(2) .008(2) C4 .062(3) .046(2) .042(2) .005(2) -.006(2) -.002(2) C5 .053(2) .039(2) .043(2) .000(2) -.006(2) -.001(2) C6 .077(3) .040(2) .049(2) -.007(2) .002(2) -.008(2) C7 .064(3) .049(2) .045(2) -.014(2) -.007(2) -.002(2) C8 .045(2) .036(2) .040(2) -.001(2) -.008(2) .0008(14) C9 .047(2) .035(2) .050(2) .004(2) -.005(2) .004(2) C10 .048(2) .036(2) .043(2) .003(2) -.001(2) .005(2) C11 .054(2) .040(2) .049(2) -.004(2) .002(2) -.006(2) C12 .055(2) .042(2) .053(2) .007(2) .007(2) -.004(2) C13 .042(2) .048(2) .050(2) .000(2) .004(2) .002(2) C14 .044(2) .052(2) .048(2) -.008(2) -.009(2) .003(2) C15 .081(4) .054(3) .064(3) -.022(3) .006(3) .001(2) C16 .167(7) .044(2) .064(3) .002(4) -.015(4) .001(2) C17 .064(3) .048(2) .044(2) .009(2) -.005(2) .003(2) C1' .037(2) .030(2) .048(2) -.004(2) .001(2) .0035(15) C2' .036(2) .042(2) .055(2) .003(2) -.005(2) .001(2) C3' .041(2) .043(2) .058(2) .002(2) .004(2) -.003(2) C4' .048(2) .041(2) .054(2) -.006(2) .002(2) -.004(2) C5' .046(2) .050(2) .049(2) .000(2) -.005(2) .007(2) C6' .041(2) .041(2) .053(2) -.001(2) -.003(2) .005(2) C7' .052(2) .037(2) .048(2) .001(2) .004(2) .006(2) C8' .074(4) .096(4) .075(3) -.030(4) .009(3) .000(3) O1 .074(2) .069(2) .056(2) -.014(2) .014(2) .000(2) O2 .049(2) .061(2) .0427(13) .005(2) .0001(13) .0006(13) O3 .070(2) .101(3) .064(2) .043(2) .009(2) .000(2) Cl .0847(9) .0835(9) .0557(6) .0004(8) .0048(7) -.0169(6) 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 C1 C2 . 1.368(6) ? C1 C10 . 1.404(6) ? C1 H1 . .95 ? C2 C3 . 1.385(6) ? C2 H2 . 1.00 ? C3 O1 . 1.358(5) ? C3 C4 . 1.395(6) ? C4 C5 . 1.380(6) ? C4 H4 . .95 ? C5 C10 . 1.397(5) ? C5 C6 . 1.515(6) ? C6 C7 . 1.519(6) ? C6 H6A . .99 ? C6 H6B . 1.07 ? C7 C8 . 1.529(5) ? C7 H7A . .92 ? C7 H7B . 1.05 ? C8 C14 . 1.536(6) ? C8 C9 . 1.541(5) ? C8 H8 . 1.04 ? C9 C10 . 1.520(6) ? C9 C11 . 1.527(5) ? C9 H9 . .96 ? C11 C12 . 1.522(6) ? C11 H11A . .96 ? C11 H11B . .98 ? C12 C13 . 1.523(6) ? C12 H12A . .82 ? C12 H12B . 1.02 ? C13 C17 . 1.509(6) ? C13 C14 . 1.530(6) ? C13 H13 . .97 ? C14 C15 . 1.550(7) ? C14 H14 . .98 ? C15 C16 . 1.513(7) ? C15 H15A . 1.04 ? C15 H15B . .99 ? C16 C17 . 1.542(7) ? C16 H16A . .97 ? C16 H16B . .97 ? C17 O2 . 1.442(5) ? C17 H17 . 1.15 ? C1' C2' . 1.390(5) ? C1' C6' . 1.401(5) ? C1' C7' . 1.484(5) ? C2' C3' . 1.364(6) ? C2' H2' . .99 ? C3' C4' . 1.375(6) ? C3' H3' . .86 ? C4' C5' . 1.382(6) ? C4' Cl . 1.748(4) ? C5' C6' . 1.368(6) ? C5' H5' . 1.02 ? C6' H6' . 1.04 ? C7' O3 . 1.207(5) ? C7' O2 . 1.335(5) ? C8' O1 . 1.432(6) ? C8' H8'A . .96 ? C8' H8'B . .96 ? C8' H8'C . .96 ? _cod_database_code 2007192