#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005299.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_2005299 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2043 _journal_page_last 2045 _publ_section_title ; Leonotinin ; _chemical_formula_sum 'C20 H26 O5' _chemical_formula_weight 346 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 10.144(4) _cell_length_b 10.962(3) _cell_length_c 15.683(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1744.0(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.3168 _exptl_crystal_density_meas 1.362 _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 C(1) -.0971(4) .1222(4) .4327(4) .055(6) C(2) -0.2403(5) .0786(4) .4212(4) .047(5) C(3) -0.2711(3) .0204(5) .3348(5) .037(4) C(4) -0.2105(5) .0897(4) .2591(5) .037(5) C(5) -.0523(6) .0847(7) .2715(5) .030(4) C(6) -.0198(4) .1557(7) .3541(5) .036(4) O(7) -0.3406(5) .1732(7) .4297(4) .048(3) C(8) -0.4492(7) .147(1) .3814(7) .071(7) C(9) -0.4225(5) .0259(9) .3340(6) .052(6) C(10) -0.4852(2) .0206(7) .2438(4) .090(8) C(11) -0.4030(5) .0202(5) .1689(5) .165(4) C(12) -0.2534(9) .0269(9) .1776(5) .050(5) C(13) -0.4819(3) -.077(1) .3887(7) .090(8) O(14) -0.5473(5) .2077(9) .3791(5) .072(6) O(15) .0085(6) .2839(5) .3438(4) .036(4) C(16) .1166(5) .1991(9) .3730(6) .059(6) O(17) -.0145(6) -.0374(5) .2946(3) .026(3) C(18) -0.2470(4) .2283(3) .2503(5) .042(5) C(19) .0184(8) .1334(7) .1908(5) .039(5) C(20) .1364(5) .0580(6) .1626(7) .078(8) C(21) .2061(6) .1091(8) .0861(5) .044(5) C(22) .2993(4) .0467(4) .0359(6) .058(6) C(23) .3340(5) .1156(4) -.0307(6) .065(7) O(24) .2621(7) .2279(3) -.0245(4) .050(5) C(25) .188(1) .2190(9) .0469(5) .054(6) H(1)A -0.044 .05 .464 .05 H(1)B -0.1 .202 .473 .05 H(2) -0.25(2) .013(9) .472(8) .0(2) H(3) -0.24907 -0.0644 .34356 ? H(10)A -0.549 .099 .238 .05 H(10)B -0.544 -0.062 .241 .05 H(11)A -0.390(4) -.053(4) .187(2) .08(2) H(11)B -0.454(4) .024(5) .108(9) .09(1) H(12)A -0.21(1) .08(2) .12(4) .03(3) H(12)B -0.21(2) -.065(2) .177(4) .02(8) H(13)A -0.54(1) -0.12(1) .350(8) .07(1) H(13)B -0.52(1) -.04(1) .424(7) .11(5) H(13)C -0.42(1) -0.133(9) .404(6) .04(2) H(16)A .132 .2356 .4364 .09(1) H(16)B .2007 .1606 .3408 .08(1) H(17) .027(8) -.095(5) .344(9) .09(2) H(18)A -0.218 .276 .307 .05 H(18)B -0.352 .237 .241 .05 H(18)C -0.196 .267 .196 .05 H(19)A .0007 .0443 .18 .05 H(19)B .1001 .1489 .2335 .05 H(20)A .103(2) -.033(9) .15(9) .05(5) H(20)B .21(5) .053(8) .22(1) .04(6) H(22) .338(7) -.030(6) .039(4) .0(1) H(23) .395(8) .052(7) -.065(6) .1(1) H(25) .137(7) .291(7) .061(5) .02(8)