#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003340.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_2003340 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 732 _journal_page_last 734 _publ_section_title ; Structure of a New Bioactive \b-Dihydroagarofuran Sesquiterpenoid ; _chemical_formula_sum 'C28 H36 O8' _chemical_formula_weight 500.59 _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 8.976(1) _cell_length_b 10.800(1) _cell_length_c 27.401(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2656.3(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.7093 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 0.0851 _cell_measurement_temperature 293 _exptl_crystal_description ? _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _chemical_compound_source 'Recrystallized from methanol' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w-\q' _exptl_absorpt_correction_type '7 sample points' _exptl_absorpt_correction_T_min 0.96 _exptl_absorpt_correction_T_max 0.99 _diffrn_reflns_number ? _reflns_number_total 2911 _reflns_number_observed 2330 _reflns_observed_criterion I>=3.0\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% +-4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.037 _refine_ls_wR_factor_obs 0.035 _refine_ls_goodness_of_fit_obs 0.241 _refine_ls_number_reflns 2330 _refine_ls_number_parameters 470 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme 'unit' _refine_ls_shift/esd_max 0.76 _refine_diff_density_max 0.14 _refine_diff_density_min -0.15 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O(1) .1586(2) .3984(2) .34710(7) 3.51(4) O(2) .2661(2) .1571(2) .31703(7) 3.67(4) O(3) .4194(3) -.0002(2) .29687(9) 6.36(6) O(4) .0369(3) -.0084(3) .33162(9) 6.34(6) O(5) .5317(2) .1805(2) .38517(8) 4.06(5) O(6) .4029(3) .0532(2) .43444(9) 5.70(6) O(7) .6009(2) .3981(2) .43242(8) 4.41(5) O(8) .6641(3) .2494(3) .48596(9) 7.04(7) C(1) .4174(3) .2754(3) .3883(1) 3.38(6) C(2) .4463(4) .3562(3) .4326(1) 3.96(7) C(3) .3400(4) .4664(3) .4330(1) 4.49(7) C(4) .3281(4) .5394(3) .3853(1) 4.21(7) C(5) .3064(3) .4530(3) .3416(1) 3.44(6) C(6) .2996(4) .5197(3) .2919(1) 4.11(7) C(7) .2006(4) .4294(3) .2643(1) 4.14(7) C(8) .2934(4) .3130(3) .2531(1) 4.17(7) C(9) .3686(3) .2509(3) .2977(1) 3.72(7) C(10) .4172(3) .3420(3) .3384(1) 3.38(6) C(11) .0760(4) .4101(3) .3014(1) 4.00(7) C(12) -.0285(4) .5217(4) .3045(1) 5.09(8) C(13) -.0203(4) .2948(4) .2948(1) 4.69(8) C(14) .3049(4) .0388(3) .3131(1) 4.33(7) C(15) .1877(4) -.0467(3) .3331(1) 4.69(8) C(16) .1065(4) -.0175(3) .3782(1) 4.16(7) C(17) .0555(4) -.1201(3) .4103(1) 4.12(7) C(18) .1126(5) -.1267(4) .4571(1) 6.3(1) C(19) .0713(6) -.2233(5) .4870(1) 7.9(1) C(20) -.0276(5) -.3109(4) .4717(1) 6.6(1) C(21) -.0884(5) -.3015(4) .4262(2) 6.3(1) C(22) -.0462(4) -.2061(3) .3953(1) 5.03(8) C(23) .5127(4) .0764(3) .4110(1) 4.77(8) C(24) .6439(5) -.0072(4) .4061(2) 7.3(1) C(25) .5767(4) .3846(3) .3239(1) 4.56(7) C(26) .6995(4) .3275(3) .4575(1) 4.78(8) C(27) .8555(4) .3575(4) .4446(1) 5.87(9) C(28) .4500(5) .6384(4) .3801(1) 5.91(9) H(1) .318(3) .239(3) .396(1) ? H(2) .430(3) .30(3) .461(1) ? H(3a) .251(3) .440(3) .441(1) ? H(3b) .363(3) .516(3) .458(1) ? H(4) .239(3) .587(3) .386(1) ? H(6b) .250(4) .615(3) .300(1) ? H(6a) .400(3) .538(3) .279(1) ? H(7) .155(3) .462(3) .236(1) ? H(8b) .240(4) .248(3) .233(1) ? H(8a) .386(4) .330(3) .229(1) ? H(9) .457(4) .204(3) .288(1) ? H(12c) -.081(3) .532(3) .273(1) ? H(12b) .020(3) .608(3) .314(1) ? H(12a) -.092(4) .517(4) .327(1) ? H(13a) .041(3) .209(3) .296(1) ? H(13b) -.085(4) .282(3) .324(1) ? H(13c) -.066(3) .301(3) .270(1) ? H(15) .205(3) -.141(3) .323(1) ? H(16) .127(3) .074(3) .393(1) ? H(18) .178(3) -.058(3) .465(1) ? H(19) .121(3) -.231(3) .518(1) ? H(20) -.063(3) -.389(3) .495(1) ? H(21) -.155(4) -.362(3) .416(1) ? H(22) -.079(3) -.204(3) .361(1) ? H(25c) .610(4) .499(4) .342(1) ? H(25a) .579(3) .410(3) .290(1) ? H(25b) .643(3) .329(3) .330(1) ? H(27c) .909(3) .289(3) .445(1) ? H(27a) .876(4) .401(3) .416(1) ? H(27b) .916(4) .395(3) .475(1) ? H24b .675(3) -.018(3) .374(1) ? H24c .738(3) .038(3) .417(1) ? H28b .417(3) .710(3) .407(1) ? H28c .544(3) .604(3) .387(1) ? H28 .453(3) .676(3) .3429(9) ? H24 .394(3) .401(3) .0849(9) ?