#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000397.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000397 loop_ _publ_author_name 'Mac\'ias, F. A.' 'Zub\'ia, E.' 'Quijano, L.' 'Fronczek, F. R.' 'Fischer, N. H.' _publ_section_title ; Structures of three tetrahydrofurofurane-type lignanes ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2240 _journal_page_last 2244 _journal_paper_doi 10.1107/S0108270192003901 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C24 H30 O8' _chemical_formula_weight 446.5 _chemical_name_systematic ; tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5333(5) _cell_length_b 12.5520(7) _cell_length_c 31.723(2) _cell_volume 2203.3(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 0.80 _exptl_crystal_density_diffrn 1.346 _exptl_crystal_F_000 952 _cod_data_source_file hh0597.cif _cod_data_source_block hh0597b _cod_depositor_comments ; Adding the atomic displacement parameter values after consulting the original publication. Antanas Vaitkus, 2018-02-08 Marking attached hydrogen atoms. Antanas Vaitkus, 2018-02-08 ; _cod_original_cell_volume 2203.2(2) _cod_database_code 2000397 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv O3 .6922(2) -.12277(7) .70498(2) 0 3.91(2) O7 .21020(10) -.05107(8) .78727(2) 0 3.60(2) O15 .9366(2) .22988(7) .61519(3) 0 3.64(2) O17 .6514(2) .19228(7) .54991(2) 0 3.62(2) O19 .3083(2) .04134(8) .55249(2) 0 4.26(2) O27 .1911(2) .03801(8) .95149(3) 0 4.40(2) O29 .5226(2) .19364(7) .95282(3) 0 3.88(2) O31 .8085(2) .23066(7) .88704(3) 0 4.07(2) C1 .5083(2) .01830(8) .74213(3) 1 2.67(2) C2 .5068(2) -.04352(9) .70018(3) 1 2.93(2) C4 .6648(3) -.15950(10) .74723(3) 2 3.85(2) C5 .6239(2) -.06020(9) .77385(3) 1 2.59(2) C6 .4354(2) -.07174(8) .80860(3) 1 2.62(2) C8 .2568(2) .03830(10) .76052(4) 2 3.95(2) C9 .5495(2) .01856(9) .66023(3) 0 2.84(2) C10 .7323(2) .09535(9) .65790(3) 1 2.93(2) C11 .7641(2) .15346(9) .62095(3) 0 2.77(2) C12 .6134(2) .13562(9) .58629(3) 0 2.85(2) C13 .4363(2) .05640(10) .58838(3) 0 3.10(2) C14 .4035(2) -.00068(9) .62556(3) 1 3.10(2) C16 1.0954(2) .25200(10) .64917(4) 3 3.77(2) C18 .4661(3) .26810(10) .54067(4) 3 4.33(3) C20 .1207(3) -.03710(10) .55252(4) 3 4.12(3) C21 .4649(2) .00088(8) .84648(3) 0 2.54(2) C22 .3124(2) -.01565(9) .88093(3) 1 2.93(2) C23 .3278(2) .04940(10) .91609(3) 0 3.04(2) C24 .4963(2) .13267(9) .91731(3) 0 2.97(2) C25 .6486(2) .14899(9) .88290(3) 0 2.92(2) C26 .6326(2) .08324(9) .84769(3) 1 2.88(2) C28 .0034(3) -.04000(10) .95100(4) 3 4.16(2) C30 .3435(3) .27450(10) .95758(5) 3 5.06(3) C32 .9787(3) .24680(10) .85400(4) 3 3.84(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.541(2) C1 C5 1.547(2) C1 C8 1.529(2) C2 O3 1.437(2) O3 C4 1.426(2) C4 C5 1.523(2) C5 C6 1.525(2) C6 O7 1.441(2) O7 C8 1.430(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 443028