#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005029.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_2005029 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1550 _journal_page_last 1552 _publ_section_title ; (14\a,22E)-14-Hydroxyergosta-4,7,22-triene-3,6-dione, C~28~H~40~O~3~ ; _chemical_formula_sum 'C28 H40 O3' _chemical_formula_weight 424.62 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' _symmetry_space_group_name_H-M 'P 21' _cell_length_a 21.900(7) _cell_length_b 6.368(2) _cell_length_c 8.939(2) _cell_angle_alpha 90 _cell_angle_beta 93.51(2) _cell_angle_gamma 90 _cell_volume 1244.3(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.13 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O3 .52949(7) .614 -0.4137(2) 5.04(4) O6 .49875(7) -.0515(4) -0.1319(2) 4.96(4) O14 .35584(6) .2720(3) .27050(10) 3.69(3) C1 .38020(10) .5734(4) -0.2741(2) 3.78(4) C2 .42060(10) .6030(4) -0.4068(2) 3.99(4) C3 .48420(9) .5260(4) -0.3698(2) 3.81(4) C4 .48956(9) .3347(4) -0.2787(2) 3.55(4) C5 .44327(8) .2556(4) -0.2060(2) 3.04(3) C6 .45418(8) .0583(4) -0.1172(2) 3.38(4) C7 .40956(9) .0083(4) -.0074(2) 3.24(3) C8 .36576(7) .1436(3) .0273(2) 2.83(3) C9 .35542(8) .3504(4) -.0536(2) 2.99(3) C10 .37955(8) .3479(4) -0.2143(2) 2.98(3) C11 .28900(10) .4287(4) -.0548(2) 3.99(4) C12 .25650(10) .3948(4) .0902(2) 3.85(4) C13 .26175(8) .1667(4) .1415(2) 3.23(3) C14 .33057(8) .1156(4) .1673(2) 3.05(3) C15 .33190(9) -.0963(4) .2457(2) 3.72(4) C16 .27590(9) -.0868(4) .3439(2) 3.88(4) C17 .23956(9) .1131(4) .2987(2) 3.60(4) C18 .23210(10) .0174(5) .0229(2) 4.05(4) C19 .34060(10) .2050(4) -0.3225(2) 3.74(4) C20 .17060(10) .0862(5) .3179(3) 4.91(5) C21 .13310(10) .2816(9) .2758(5) 8.00(10) C22 .16160(10) .0284(5) .4789(3) 5.08(5) C23 .12770(10) -0.1214(6) .5256(3) 5.66(6) C24 .12090(10) -0.1810(7) .6874(3) 6.14(7) C25 .1466(3) -0.4020(10) .7122(6) 11.5(2) C26 .05500(10) -0.1589(7) .7332(3) 6.85(8) C27 .0312(3) .0580(10) .7076(7) 10.8(2) C28 .0486(2) -0.2230(10) .8946(5) 10.80(10) H1a .3990(10) .668(4) -0.20(3) 4.2(5) H1b .3380(10) .612(5) -0.30(3) 4.7(5) H2a .4220(10) .758(6) -0.44(3) 7.2(8) H2b .4050(10) .517(5) -0.50(3) 4.9(6) H4 .5260(10) .273(4) -0.27(2) 3.6(4) H7 .4160(9) -0.113(4) .05(2) 3.4(4) H9 .3790(10) .456(4) .01(2) 3.7(5) H10a .3610(10) .195(4) -0.42(2) 4.0(5) H10b .2980(10) .256(5) -0.34(3) 5.5(6) H10c .3380(10) .060(5) -0.29(3) 5.4(6) H11a .2870(10) .575(4) -.08(3) 4.1(5) H11b .2630(10) .355(4) -0.14(3) 4.6(5) H12a .2750(10) .486(5) .17(3) 4.3(5) H12b .2130(10) .431(4) .07(3) 4.2(5) H14 .3950(10) .216(6) .29(3) 7.6(8) H15a .3730(10) -0.121(4) .31(3) 4.0(5) H15b .3300(10) -0.209(4) .17(2) 3.8(5) H16a .2880(10) -.094(5) .45(3) 4.9(5) H16b .2500(10) -0.209(5) .33(3) 4.7(5) H17 .2540(10) .233(5) .36(3) 4.2(5) H18a .2550(10) .022(5) -.08(3) 5.4(6) H18b .1910(10) .075(4) -.00(2) 4.6(5) H18c .2310(10) -0.129(6) .06(3) 6.2(7) H20 .1570(10) -.041(5) .26(3) 4.5(5) H21a .090(2) .262(7) .30(4) 9.0(10) H21b .132(2) .311(8) .18(4) 9.0(10) H21c .151(2) .404(7) .35(4) 9.0(10) H22 .1830(10) .114(6) .55(3) 5.7(6) H23 .1010(10) -0.197(6) .45(3) 5.9(6) H24 .1470(10) -.057(6) .75(3) 5.8(6) H25a .186(2) -0.413(8) .67(4) 10.0(10) H25b .143(2) -0.438(9) .83(5) 12.0(10) H25c .103(3) -0.490(10) .64(7) 8.0 H26 .0250(10) -0.259(5) .66(3) 5.9(6) H27a -.008(2) .076(8) .76(4) 9.0(10) H27b .067(2) .140(10) .76(5) 13.0(10) H27c .036(2) .120(10) .59(5) 14.0(10) H28a .004(2) -0.210(10) .93(5) 14.0(10) H28b .076(3) -0.17(2) .96(7) 8.0 H28c .056 -0.373 .903 8.0