#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005292.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_2005292 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2084 _journal_page_last 2087 _publ_section_title ; Two 14-Membered Macrocycles with trans-trans and trans-cis Dienes. Trimethyl (2E,4E)-cis- and Trimethyl (2Z,4E)-trans-11,15-Dioxobicyclo[12.3.0]heptadeca-2,4-diene- 7,7,14-tricarboxylate ; _chemical_formula_moiety 'C23 H30 O8' _chemical_formula_sum 'C23 H30 O8' _chemical_formula_weight 434.47 _symmetry_cell_setting Monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.8355(4) _cell_length_b 8.2688(4) _cell_length_c 14.7126(8) _cell_angle_alpha 90 _cell_angle_beta 107.567(4) _cell_angle_gamma 90 _cell_volume 1140.7(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.265 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 .3114(3) .8898(6) .2547(2) .0534(7) C2 1 .4131(3) .7638(6) .2289(2) .0618(8) H2A 1 .4975 .8196 .2243 .074 H2B 1 .4432 .6854 .2801 .074 C3 1 .3459(3) .6762(6) .1375(2) .0609(8) H3 1 .2679 .6097 .133 .073 C4 1 .3935(3) .6897(6) .0626(2) .0617(8) H4 1 .4814 .7397 .0723 .074 C5 1 .3211(3) .6339(6) -.0323(2) .0609(8) H5 1 .2487 .5579 -0.0404 .073 C6 1 .3525(3) .6855(6) -0.1083(2) .0591(8) H6 1 .4363 .7448 -0.0967 .071 C7 1 .2703(3) .6605(6) -0.2106(2) .0585(8) H7 1 .3397 .6446 -0.2455 .07 C8 1 .1752(3) .8072(6) -0.2569(2) .0547(7) C9 1 .0968(3) .8912(6) -0.1933(2) .0537(7) H9A 1 .0117 .9424 -0.2345 .064 H9B 1 .0662 .8086 -0.157 .064 C10 1 .1814(3) 1.0182(5) -0.1238(2) .0511(7) H10A 1 .2771 .9776 -0.0944 .061 H10B 1 .1891 1.1148 -0.1594 .061 C11 1 .1172(3) 1.0636(5) -.0465(2) .0493(6) C12 1 .2014(3) 1.1768(6) .0305(2) .0561(7) H12A 1 .1357 1.2444 .0511 .067 H12B 1 .259 1.247 .0041 .067 C13 1 .2990(3) 1.0877(6) .1171(2) .0548(7) H13A 1 .3653 1.021 .0966 .066 H13B 1 .3542 1.1666 .1621 .066 C14 1 .2177(3) .9816(6) .1673(2) .0533(7) H14A 1 .1623 .9035 .1218 .064 H14B 1 .1512 1.0489 .1873 .064 C15 1 .1687(5) .5156(7) -0.2327(3) .078(1) H15A 1 .2209 .4149 -0.2283 .094 H15B 1 .1114 .5114 -0.1894 .094 C16 1 .0768(6) .5474(7) -0.3341(3) .092(1) H16A 1 .1232 .5081 -0.3794 .11 H16B 1 -0.0151 .4946 -0.3466 .11 C17 1 .0597(4) .7272(6) -0.3408(2) .068(1) C18 1 .4020(3) 1.0058(6) .3290(2) .0575(8) C19 1 .3946(5) 1.2442(7) .4164(3) .097(2) H19A 1 .3259(5) 1.317(2) .428(2) .116 H19B 1 .458(3) 1.302(3) .390(1) .116 H19C 1 .449(3) 1.1954(8) .4755(8) .116 C20 1 .2150(3) .7948(6) .2992(2) .0557(7) C21 1 .2002(4) .6741(7) .4426(3) .082(1) H21A 1 .2645(5) .636(3) .502(1) .098 H21B 1 .153(2) .584(2) .4052(9) .098 H21C 1 .131(2) .745(1) .456(2) .098 C22 1 .2560(3) .9263(6) -0.2990(2) .0558(7) C23 1 .2320(5) 1.1547(8) -0.3973(3) .092(1) H23A 1 .1548(5) 1.208(3) -0.444(1) .111 H23B 1 .287(3) 1.0937(9) -0.429(2) .111 H23C 1 .292(3) 1.234(2) -0.3567(4) .111 O1 1 .0029(2) 1.0100(5) -.0451(2) .0679(6) O2 1 -.0312(3) .7987(6) -0.4000(2) .098(1) O3 1 .3772(3) .9118(5) -0.2975(2) .097(1) O4 1 .1757(3) 1.0477(5) -0.3407(2) .0871(9) O5 1 .5292(2) 1 .3618(2) .0766(7) O6 1 .3214(2) 1.1192(5) .3505(2) .0731(7) O7 1 .0958(2) .7512(5) .2581(2) .0749(7) O8 1 .2791(2) .7614(5) .3905(2) .0741(7) _cod_database_code 2005292