#------------------------------------------------------------------------------ #$Date: 2018-02-09 09:46:31 +0000 (Fri, 09 Feb 2018) $ #$Revision: 206330 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000719.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000719 loop_ _publ_author_name 'Rychlewska, U.' 'Szczepa\'nska, B.' 'Serkerov, S. V.' _publ_section_title ; Two eudesmanolide-type sesquiterpene lactones from Umbelliferae ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1543 _journal_page_last 1547 _journal_paper_doi 10.1107/S0108270192004268 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C20 H24 O5' _chemical_formula_weight 344.41 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 100.040(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 7.8420(10) _cell_length_b 13.840(2) _cell_length_c 8.5360(10) _cell_measurement_reflns_used 15 _cell_measurement_temperature 292 _cell_measurement_theta_max 16.2 _cell_measurement_theta_min 11.1 _cell_volume 912.3(2) _diffrn_measurement_device 'Syntex P21' _diffrn_measurement_method \q/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2600 _diffrn_reflns_theta_max 58 _diffrn_standards_decay_% .0 _diffrn_standards_interval_time 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.69 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.253 _exptl_crystal_density_meas 1.25 _exptl_crystal_description Needle _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.24 _refine_diff_density_min -0.27 _refine_ls_extinction_coef 1.8(3)x10^-6^ _refine_ls_extinction_method F^*^~c~=F~c~(1-xF^2^~c~/sin\q) _refine_ls_goodness_of_fit_obs 3.4 _refine_ls_hydrogen_treatment refU _refine_ls_number_parameters 236 _refine_ls_number_reflns 2377 _refine_ls_R_factor_obs 0.039 _refine_ls_shift/esd_max 0.10 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0001F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 2377 _reflns_number_total 2471 _reflns_observed_criterion I>=1.96\s(I) _cod_data_source_file na1003.cif _cod_data_source_block na1003a _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2018-02-09 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.0001F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 912.2(2) _cod_database_code 2000719 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_attached_hydrogens C(1) .1368(3) -.1900(2) -.2617(3) .00540(10) 1 C(2) .0741(4) -.1203(3) -.3947(3) .00620(10) 1 C(3) .0925(4) -.0152(2) -.3710(3) .00630(10) 1 C(4) .1691(4) .0234(2) -.2136(3) .00560(10) 0 C(5) .2644(3) -.0489(2) -.0966(3) .00510(10) 1 C(6) .3161(4) -.0055(2) .0708(3) .00590(10) 1 C(7) .3787(4) -.0767(3) .2059(3) .00640(10) 1 C(8) .2817(5) -.1727(3) .1960(3) .00700(10) 2 C(9) .2553(4) -.2144(2) .0270(3) .00660(10) 2 C(10) .1589(4) -.1435(2) -.0971(3) .00530(10) 0 C(11) .5709(4) -.0785(3) .2065(3) .00690(10) 0 C(12) .6133(5) .0143(3) .1357(3) .00680(10) 0 C(13) .6873(5) -.1461(3) .2510(4) .0095(2) 2 C(14) -.0253(4) -.1218(3) -.0652(4) .00700(10) 3 C(15) .1446(5) .1156(3) -.1853(4) .00800(10) 2 C(16) .3017(4) -.2890(2) -.4058(3) .00510(10) 0 C(17) .4807(3) -.3172(2) -.4232(3) .00520(10) 0 C(18) .5110(4) -.3844(2) -.5264(3) .00660(10) 1 C(19) .3859(5) -.4440(3) -.6374(5) .00910(10) 3 C(20) .6274(4) -.2643(3) -.3202(4) .00740(10) 3 O(1) .3037(2) -.2281(2) -.2843(2) .00540(10) 0 O(2) .2086(2) -.0680(2) -.4560(2) .00690(10) 0 O(6) .4651(3) .0584 .0688(2) .00670(10) 0 O(12) .7539(3) .0497(2) .1322(3) .00920(10) 0 O(16) .1679(3) -.3155(2) -.4882(2) .00700(10) 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(10) C(1) O(1) 108.3(2) C(2) C(1) O(1) 108.4(2) C(2) C(1) C(10) 113.2(2) C(1) C(2) O(2) 115.4(2) C(1) C(2) C(3) 121.2(2) C(3) C(2) O(2) 59.8(2) C(2) C(3) O(2) 59.4(2) C(2) C(3) C(4) 119.9(2) C(4) C(3) O(2) 116.5(2) C(3) C(4) C(15) 118.0(3) C(3) C(4) C(5) 115.9(2) C(5) C(4) C(15) 126.1(3) C(4) C(5) C(10) 110.8(2) C(4) C(5) C(6) 112.0(2) C(6) C(5) C(10) 112.8(2) C(5) C(6) O(6) 107.8(2) C(5) C(6) C(7) 116.5(2) C(7) C(6) O(6) 104.2(2) C(6) C(7) C(11) 101.7(2) C(6) C(7) C(8) 115.3(2) C(8) C(7) C(11) 118.3(3) C(7) C(8) C(9) 111.3(3) C(8) C(9) C(10) 112.1(2) C(5) C(10) C(9) 109.8(2) C(1) C(10) C(9) 109.1(2) C(1) C(10) C(5) 109.5(2) C(9) C(10) C(14) 111.4(2) C(5) C(10) C(14) 110.5(2) C(1) C(10) C(14) 106.5(2) C(7) C(11) C(13) 131.0(3) C(7) C(11) C(12) 106.2(3) C(12) C(11) C(13) 122.7(3) C(11) C(12) O(12) 129.1(3) C(11) C(12) O(6) 109.1(3) O(6) C(12) O(12) 121.8(3) O(1) C(16) O(16) 122.2(3) C(17) C(16) O(16) 126.7(3) C(17) C(16) O(1) 111.1(2) C(16) C(17) C(20) 116.8(2) C(16) C(17) C(18) 122.0(2) C(18) C(17) C(20) 121.2(3) C(17) C(18) C(19) 129.4(3) C(1) O(1) C(16) 116.3(2) C(2) O(2) C(3) 60.9(2) C(6) O(6) C(12) 110.6(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.506(4) C(1) C(10) 1.528(4) C(1) O(1) 1.455(3) C(2) C(3) 1.472(5) C(2) O(2) 1.450(4) C(3) C(4) 1.473(4) C(3) O(2) 1.456(4) C(4) C(5) 1.516(4) C(4) C(15) 1.319(5) C(5) C(6) 1.538(4) C(5) C(10) 1.548(4) C(6) C(7) 1.531(4) C(6) O(6) 1.468(4) C(7) C(8) 1.526(6) C(7) C(11) 1.507(4) C(8) C(9) 1.534(4) C(9) C(10) 1.542(4) C(10) C(14) 1.545(5) C(11) C(12) 1.482(6) C(11) C(13) 1.316(5) C(12) O(6) 1.348(4) C(12) O(12) 1.212(5) C(16) C(17) 1.489(4) C(16) O(1) 1.334(4) C(16) O(16) 1.214(4) C(17) C(18) 1.331(4) C(17) C(20) 1.510(4) C(18) C(19) 1.489(5)