#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005293.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_2005293 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _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 434.48 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x,-y,-z' '-x,1/2+y,1/2-z' x,1/2-y,1/2+z _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 13.6059(6) _cell_length_b 15.6454(6) _cell_length_c 10.6840(5) _cell_angle_alpha 90 _cell_angle_beta 95.735(4) _cell_angle_gamma 90 _cell_volume 2262.71(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.275 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .3941(7) .3554(7) .8640(9) .042(7) C2 .3385(8) .4217(7) .939(1) .051(8) C3 .2586(7) .4682(7) .8608(9) .042(7) C4 .1628(7) .4532(7) .8586(9) .042(7) C5 .0871(8) .4981(6) .779(1) .046(7) C6 -.0066(8) .4764(7) .758(1) .047(7) C7 -.0572(7) .3987(6) .8036(9) .036(7) C8 -.0801(7) .3297(6) .7022(8) .033(6) C9 .0065(7) .2740(6) .6729(9) .042(7) C10 .0597(7) .2257(6) .7832(9) .037(6) C11 .1484(7) .1781(6) .747(1) .041(7) C12 .2236(8) .1534(7) .853(1) .055(8) C13 .2819(7) .2299(7) .910(1) .057(8) C14 .3270(7) .2830(7) .8103(9) .052(8) C15 -0.1561(8) .4158(7) .8599(9) .050(7) C16 -0.2031(8) .3277(8) .856(1) .065(8) C17 -0.1634(7) .2778(7) .754(1) .051(7) C18 .4846(8) .3152(8) .943(1) .065(8) C19 .587(1) .305(1) 1.124(1) .12(1) C20 .4374(7) .4032(8) .758(1) .053(8) C21 .553(1) .509(1) .714(1) .11(1) C22 -0.1256(7) .3694(7) .5778(9) .046(7) C23 -0.271(1) .426(1) .468(1) .12(1) O1 .1579(5) .1598(5) .6396(7) .064(5) O2 -0.1884(5) .2071(4) .7205(7) .067(5) O3 -.0809(6) .3802(6) .4885(6) .077(6) O4 -0.2192(5) .3894(6) .5823(7) .079(6) O5 .5355(6) .2644(7) .8969(8) .117(8) O6 .4954(5) .3417(5) 1.0583(7) .074(6) O7 .4123(6) .3960(5) .6474(7) .080(6) O8 .5048(6) .4591(6) .8033(7) .090(7) H2a .387 .463 .978 .0606 H2b .307 .392 1.006 .0606 H3 .279 .513 .804 .0519 H4 .142 .409 .916 .0519 H5 .108 .549 .736 .056 H6 -0.05 .515 .704 .0569 H7 -0.012 .374 .871 .0464 H9a .056 .311 .638 .0521 H9b -0.018 .232 .61 .0521 H10a .013 .185 .814 .0471 H10b .081 .267 .85 .0471 H12a .271 .114 .82 .0657 H12b .19 .125 .919 .0657 H13a .236 .266 .952 .0668 H13b .336 .211 .971 .0668 H14a .273 .308 .755 .0619 H14b .365 .245 .761 .0619 H15a -0.197 .455 .805 .0605 H15b -0.146 .439 .945 .0605 H16a -0.186 .3 .937 .074 H16b -0.275 .333 .84 .074 H19a .595 .324 1.211 .125 H19b .581 .242 1.122 .125 H19c .644 .322 1.081 .125 H21a .601 .548 .758 .1213 H21b .586 .47 .661 .1213 H21c .503 .542 .662 .1213 H23a -0.339 .439 .481 .1304 H23b -0.237 .479 .447 .1304 H23c -0.27 .385 .398 .1304