#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200307.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_2200307 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o528 _journal_page_last o530 _publ_section_title ; 7a,13b-Ethylenedioxy-1-hydroxy-7a,13b-dihydrodibenzo[a,kl]xanthene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Cai, Yue-Peng' 'Tan, Duan-Min' 'Su, Cheng-Yong' 'Liao, Miao-Fen' 'Kang, Bei-Sheng' 'Xu, Zun-Le' _chemical_formula_moiety 'C22 H16 O4' _chemical_formula_sum 'C22 H16 O4' _chemical_formula_iupac 'C22 H16 O4' _chemical_formula_weight 344.35 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.3170(10) _cell_length_b 17.787(4) _cell_length_c 12.422(2) _cell_angle_alpha 90.00 _cell_angle_beta 98.70(3) _cell_angle_gamma 90.00 _cell_volume 1598.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.431 _diffrn_ambient_temperature 294(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 O2 .56396(12) .29117(5) .65396(6) .0337(2) Uani d . 1 . . O C9 .63783(16) .35741(7) .62057(10) .0318(3) Uani d . 1 . . C C8 .61294(15) .37686(6) .50861(10) .0296(2) Uani d . 1 . . C O1 .39572(15) .31130(6) .23628(8) .0469(3) Uani d . 1 . . O C19 .56749(16) .18828(6) .45472(9) .0294(2) Uani d . 1 . . C C7 .51217(15) .32901(6) .42884(9) .0289(2) Uani d . 1 . . C C12 .36593(18) .18819(7) .63570(10) .0354(3) Uani d . 1 . . C H12 .2842 .1859 .6861 .042 Uiso calc R 1 . . H C3 .69376(17) .44490(7) .47881(12) .0376(3) Uani d . 1 . . C C6 .48902(17) .35152(7) .32098(10) .0348(3) Uani d . 1 . . C C10 .74099(18) .40058(8) .69820(12) .0435(3) Uani d . 1 . . C H10 .7569 .3862 .7710 .052 Uiso calc R 1 . . H C5 .56693(19) .41992(8) .29103(12) .0441(3) Uani d . 1 . . C H5 .5495 .4344 .2183 .053 Uiso calc R 1 . . H C14 .56702(18) .12583(7) .52425(10) .0355(3) Uani d . 1 . . C C18 .67730(18) .18600(7) .37277(11) .0375(3) Uani d . 1 . . C H18 .6759 .2265 .3253 .045 Uiso calc R 1 . . H C13 .44621(19) .12611(7) .60829(10) .0392(3) Uani d . 1 . . C H13 .4256 .0813 .6432 .047 Uiso calc R 1 . . H C4 .66642(19) .46461(8) .36673(13) .0453(3) Uani d . 1 . . C H4 .7176 .5089 .3449 .054 Uiso calc R 1 . . H C17 .7892(2) .12445(8) .36032(12) .0470(3) Uani d . 1 . . C H17 .8612 .1237 .3047 .056 Uiso calc R 1 . . H C1 .8227(2) .46696(9) .66653(14) .0540(4) Uani d . 1 . . C H1 .8946 .4961 .7189 .065 Uiso calc R 1 . . H C15 .6809(2) .06489(8) .51185(12) .0470(3) Uani d . 1 . . C H15 .6823 .0239 .5584 .056 Uiso calc R 1 . . H C16 .7927(2) .06443(9) .43090(13) .0509(4) Uani d . 1 . . C H16 .8699 .0237 .4243 .061 Uiso calc R 1 . . H C2 .7984(2) .48920(8) .56065(15) .0501(4) Uani d . 1 . . C H2 .8510 .5340 .5418 .060 Uiso calc R 1 . . H O3 .26499(11) .23502(5) .40053(6) .0332(2) Uani d . 1 . . O O4 .26225(12) .31544(5) .59398(7) .0362(2) Uani d . 1 . . O C11 .40474(15) .26251(7) .58658(9) .0284(2) Uani d . 1 . . C C22 .11804(17) .28724(8) .41166(11) .0389(3) Uani d . 1 . . C H22A .0042 .2701 .3683 .047 Uiso calc R 1 . . H H22B .1480 .3362 .3846 .047 Uiso calc R 1 . . H C20 .43941(15) .25497(6) .46652(9) .0264(2) Uani d . 1 . . C C21 .09101(17) .29390(8) .52858(11) .0421(3) Uani d . 1 . . C H21A -.0031 .3313 .5354 .050 Uiso calc R 1 . . H H21B .0498 .2461 .5539 .050 Uiso calc R 1 . . H H1O .329(3) .2769(12) .2639(17) .086(7) Uiso d . 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 O2 .0369(5) .0347(5) .0283(4) -.0047(3) .0010(3) -.0002(3) C9 .0275(6) .0301(6) .0380(6) .0005(4) .0056(5) -.0033(5) C8 .0247(5) .0263(6) .0392(6) .0016(4) .0090(4) -.0009(4) O1 .0533(6) .0583(7) .0289(5) -.0087(5) .0057(4) .0052(4) C19 .0303(6) .0286(6) .0293(6) -.0024(4) .0049(4) -.0021(4) C7 .0268(5) .0286(6) .0325(6) .0004(4) .0086(4) .0028(4) C12 .0408(7) .0392(7) .0280(6) -.0068(5) .0111(5) .0027(5) C3 .0302(6) .0285(6) .0567(8) -.0005(5) .0145(5) .0004(5) C6 .0334(6) .0381(7) .0343(6) .0014(5) .0101(5) .0057(5) C10 .0393(7) .0457(8) .0442(7) -.0035(6) .0019(6) -.0106(6) C5 .0453(8) .0437(8) .0464(7) .0033(6) .0174(6) .0172(6) C14 .0417(7) .0305(6) .0341(6) -.0018(5) .0049(5) -.0004(5) C18 .0387(7) .0369(7) .0391(7) .0008(5) .0133(5) .0007(5) C13 .0514(8) .0334(7) .0336(6) -.0070(6) .0094(5) .0068(5) C4 .0430(7) .0329(7) .0640(9) -.0014(6) .0207(7) .0139(6) C17 .0465(8) .0472(8) .0511(8) .0052(6) .0197(6) -.0075(6) C1 .0469(8) .0482(9) .0668(10) -.0157(7) .0076(7) -.0220(7) C15 .0602(9) .0328(7) .0479(8) .0067(6) .0078(7) .0040(6) C16 .0532(9) .0406(8) .0597(9) .0133(6) .0111(7) -.0087(7) C2 .0436(8) .0335(7) .0763(11) -.0119(6) .0190(7) -.0103(7) O3 .0294(4) .0380(5) .0313(4) -.0046(3) .0021(3) -.0019(3) O4 .0330(5) .0409(5) .0365(5) .0016(4) .0111(4) -.0050(4) C11 .0292(6) .0308(6) .0258(5) -.0021(4) .0065(4) -.0009(4) C22 .0268(6) .0475(8) .0417(7) -.0002(5) .0023(5) .0026(5) C20 .0260(5) .0288(6) .0248(5) -.0028(4) .0053(4) -.0003(4) C21 .0283(6) .0535(8) .0460(8) .0016(5) .0106(5) .0009(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 O2 C9 . 1.3858(14) ? O2 C11 . 1.4222(14) ? C9 C10 . 1.3671(17) ? C9 C8 . 1.4179(17) ? C8 C3 . 1.4205(16) ? C8 C7 . 1.4244(17) ? O1 C6 . 1.3666(17) ? C19 C18 . 1.3896(17) ? C19 C14 . 1.4073(17) ? C19 C20 . 1.5325(16) ? C7 C6 . 1.3840(17) ? C7 C20 . 1.5206(16) ? C12 C13 . 1.3195(19) ? C12 C11 . 1.5009(17) ? C3 C2 . 1.416(2) ? C3 C4 . 1.420(2) ? C6 C5 . 1.4170(18) ? C10 C1 . 1.406(2) ? C5 C4 . 1.356(2) ? C14 C15 . 1.3899(19) ? C14 C13 . 1.4665(18) ? C18 C17 . 1.3896(19) ? C17 C16 . 1.379(2) ? C1 C2 . 1.359(2) ? C15 C16 . 1.389(2) ? O3 C22 . 1.4433(15) ? O3 C20 . 1.4527(14) ? O4 C11 . 1.4180(14) ? O4 C21 . 1.4383(16) ? C11 C20 . 1.5559(15) ? C22 C21 . 1.4999(18) ? _cod_database_code 2200307