#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012475.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_2012475 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o86 _journal_page_last o87 _publ_section_title ; 2,3,6,7-Tetrahydroxy-9,10-dimethyl-9,10-dihydro-9,10-ethanoanthracene bis(1,4-dioxane) solvate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Masci, Bernardo' 'Nierlich, Martine' "Thu\'ery, Pierre" _chemical_formula_moiety 'C18 H18 O4, 2(C4 H8 O2)' _chemical_formula_sum 'C26 H34 O8' _chemical_formula_weight 474.53 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.6848(18) _cell_length_b 9.7131(10) _cell_length_c 10.5531(13) _cell_angle_alpha 90.00 _cell_angle_beta 111.630(6) _cell_angle_gamma 90.00 _cell_volume 2447.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.288 _diffrn_ambient_temperature 100(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 O1 .18347(5) .02013(14) .25789(13) .0256(3) Uani d . 1 . . O H1 .2129 -.0150 .3439 .031 Uiso d R 1 . . H O2 .19407(5) .02895(14) .52017(13) .0258(3) Uani d . 1 . . O H2 .1903 .0182 .6194 .031 Uiso d R 1 . . H C1 .14009(7) .07344(18) .29069(18) .0207(4) Uani d . 1 . . C C2 .14481(7) .07759(18) .42595(18) .0211(4) Uani d . 1 . . C C3 .10113(7) .13098(18) .45892(18) .0206(4) Uani d . 1 . . C H3 .1041 .1339 .5494 .025 Uiso calc R 1 . . H C4 .05314(7) .17986(18) .35673(18) .0200(4) Uani d . 1 . . C C5 .04900(7) .17763(18) .22041(17) .0200(4) Uani d . 1 . . C C6 .09264(7) .12356(18) .18798(18) .0209(4) Uani d . 1 . . C H6 .0900 .1210 .0977 .025 Uiso calc R 1 . . H C7 -.00355(7) .24621(18) .12102(19) .0214(4) Uani d . 1 . . C C8 -.00171(8) .39700(19) .17547(19) .0253(4) Uani d . 1 . . C H8A .0306 .4445 .1699 .030 Uiso calc R 1 . . H H8B -.0351 .4461 .1189 .030 Uiso calc R 1 . . H C9 -.00750(8) .2455(2) -.02641(19) .0257(4) Uani d . 1 . . C H9A .0246 .2910 -.0327 .039 Uiso calc R 1 . . H H9B -.0409 .2928 -.0823 .039 Uiso calc R 1 . . H H9C -.0087 .1521 -.0573 .039 Uiso calc R 1 . . H O3 .28878(5) -.04911(13) .41065(14) .0295(3) Uani d . 1 . . O O4 .37317(6) -.07483(14) .67391(15) .0371(4) Uani d . 1 . . O C10 .32075(9) -.1723(2) .4532(2) .0385(5) Uani d . 1 . . C H10A .3528 -.1690 .4256 .046 Uiso calc R 1 . . H H10B .2980 -.2508 .4089 .046 Uiso calc R 1 . . H C11 .34054(10) -.1898(2) .6046(2) .0448(6) Uani d . 1 . . C H11A .3084 -.1998 .6314 .054 Uiso calc R 1 . . H H11B .3629 -.2729 .6309 .054 Uiso calc R 1 . . H C12 .34128(8) .0487(2) .6314(2) .0335(5) Uani d . 1 . . C H12A .3641 .1270 .6762 .040 Uiso calc R 1 . . H H12B .3091 .0455 .6587 .040 Uiso calc R 1 . . H C13 .32170(8) .0668(2) .4801(2) .0316(5) Uani d . 1 . . C H13A .2994 .1501 .4538 .038 Uiso calc R 1 . . H H13B .3539 .0767 .4535 .038 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 O1 .0198(7) .0351(7) .0223(7) .0050(5) .0080(5) .0007(6) O2 .0179(6) .0375(8) .0205(7) .0060(6) .0053(5) .0043(6) C1 .0192(9) .0206(9) .0249(9) -.0005(7) .0112(8) -.0003(7) C2 .0184(9) .0207(9) .0221(9) .0005(7) .0049(7) .0017(7) C3 .0201(9) .0216(9) .0202(9) -.0012(7) .0077(7) .0000(7) C4 .0190(9) .0170(8) .0235(9) -.0022(7) .0073(7) -.0022(7) C5 .0189(9) .0182(9) .0210(9) -.0029(7) .0053(7) .0009(7) C6 .0214(9) .0212(9) .0197(9) -.0020(7) .0073(8) .0005(7) C7 .0181(9) .0218(9) .0232(9) -.0011(7) .0064(8) .0025(8) C8 .0189(9) .0207(9) .0330(11) -.0010(7) .0057(8) .0023(8) C9 .0208(9) .0291(10) .0263(10) -.0004(8) .0076(8) .0063(8) O3 .0219(7) .0280(7) .0347(8) .0024(5) .0058(6) -.0056(6) O4 .0326(8) .0330(8) .0365(8) -.0052(6) .0021(7) .0036(6) C10 .0309(11) .0281(11) .0486(14) .0056(9) .0054(10) -.0080(10) C11 .0419(13) .0295(12) .0506(14) -.0070(10) .0023(11) .0036(10) C12 .0272(11) .0332(11) .0377(12) -.0044(9) .0092(9) -.0066(9) C13 .0258(10) .0256(11) .0390(12) -.0018(8) .0067(9) -.0023(9) 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 C1 . 1.383(2) ? O1 H1 . 1.0025 ? O2 C2 . 1.373(2) ? O2 H2 . 1.0911 ? C1 C6 . 1.387(2) ? C1 C2 . 1.388(2) ? C2 C3 . 1.392(2) ? C3 C4 . 1.388(2) ? C3 H3 . .9300 ? C4 C5 . 1.403(2) ? C4 C7 2 1.521(2) ? C5 C6 . 1.390(2) ? C5 C7 . 1.524(2) ? C6 H6 . .9300 ? C7 C4 2 1.521(2) ? C7 C9 . 1.521(3) ? C7 C8 . 1.568(3) ? C8 C8 2 1.543(4) ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 H9A . .9600 ? C9 H9B . .9600 ? C9 H9C . .9600 ? O3 C10 . 1.426(2) ? O3 C13 . 1.436(2) ? O4 C11 . 1.425(2) ? O4 C12 . 1.429(2) ? C10 C11 . 1.497(3) ? C10 H10A . .9700 ? C10 H10B . .9700 ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.498(3) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 H13A . .9700 ? C13 H13B . .9700 ? _cod_database_code 2012475