#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000720.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_2000720 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 H26 O4' _chemical_formula_weight 330.43 _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 90.920(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 8.0350(10) _cell_length_b 7.2080(10) _cell_length_c 15.887(3) _cell_measurement_reflns_used 15 _cell_measurement_temperature 292 _cell_measurement_theta_max 14.1 _cell_measurement_theta_min 8.7 _cell_volume 920.0(2) _diffrn_measurement_device 'Syntax P21' _diffrn_measurement_method \q/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 2710 _diffrn_reflns_theta_max 58 _diffrn_standards_decay_% .0 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.62 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_meas 1.12 _exptl_crystal_description Needle _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.22 _refine_diff_density_min -0.22 _refine_ls_extinction_coef 0.6(4)x10^-6^ _refine_ls_extinction_method F^*^~c~=F~c~(1-xF^2^~c~/sin\q) _refine_ls_goodness_of_fit_obs 3.1 _refine_ls_hydrogen_treatment refU _refine_ls_number_parameters 231 _refine_ls_number_reflns 2155 _refine_ls_R_factor_obs 0.041 _refine_ls_shift/esd_max 0.49 _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 0.051 _reflns_number_observed 2156 _reflns_number_total 2491 _reflns_observed_criterion I>=1.96\s(I) _cod_data_source_file na1003.cif _cod_data_source_block na1003b _cod_depositor_comments ; 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_database_code 2000720 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_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_attached_hydrogens C(1) C .5282(4) .2000(5) .7872(2) .00610(10) 1 C(2) C .3880(4) .2514(5) .7281(2) .00680(10) 1 C(3) C .3890(4) .2110(5) .6471(2) .00660(10) 1 C(4) C .5252(4) .1129(5) .6072(2) .00590(10) 0 C(5) C .6642(3) .0430(5) .6657(2) .00500(10) 1 C(6) C .8261(3) .0040(5) .6199(2) .00520(10) 1 C(7) C .9794(3) -.0159(5) .6765(2) .00530(10) 1 C(8) C .9282(4) -.0694(5) .7651(2) .00620(10) 2 C(9) C .8271(4) .0913(6) .8026(2) .00680(10) 2 C(10) C .6938(4) .1730(5) .7413(2) .00560(10) 0 C(11) C 1.0820(3) -.1632(5) .6291(2) .00580(10) 1 C(12) C .9532(4) -.2713(6) .5833(2) .00610(10) 0 C(13) C 1.2053(5) -.2797(6) .6801(2) .0086(2) 3 C(14) C .7477(4) .3679(5) .7113(2) .00780(10) 3 C(15) C .5209(5) .0840(6) .5240(2) .0082(2) 2 C(16) C .3746(4) .0227(5) .8879(2) .00620(10) 0 C(17) C .3482(4) -.1675(6) .9223(2) .00670(10) 0 C(18) C .2258(5) -.2019(7) .9738(2) .00860(10) 1 C(19) C .0980(5) -.0765(7) 1.0060(3) .0100(2) 3 C(20) C .4706(6) -.3180(6) .8952(3) .0092(2) 3 O(1) O .4882(2) .0197(4) .82650(10) .00620(10) 0 O(6) O .8087(2) -.1771 .57790(10) .00620(10) 0 O(12) O .9650(3) -.4243(4) .55220(10) .00840(10) 0 O(16) O .3075(3) .1629(5) .9100(2) .00880(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) 106.5(3) C(2) C(1) O(1) 108.4(2) C(2) C(1) C(10) 112.4(3) C(1) C(2) C(3) 122.6(3) C(2) C(3) C(4) 123.2(3) C(3) C(4) C(15) 119.9(3) C(3) C(4) C(5) 116.3(3) C(5) C(4) C(15) 123.8(3) C(4) C(5) C(10) 112.1(2) C(4) C(5) C(6) 113.0(3) C(6) C(5) C(10) 111.2(2) C(5) C(6) O(6) 107.7(2) C(5) C(6) C(7) 115.1(2) C(7) C(6) O(6) 104.8(2) C(6) C(7) C(11) 102.1(2) C(6) C(7) C(8) 110.0(2) C(8) C(7) C(11) 115.5(3) C(7) C(8) C(9) 108.6(3) C(8) C(9) C(10) 113.9(3) C(5) C(10) C(9) 110.8(3) C(1) C(10) C(9) 110.1(3) C(1) C(10) C(5) 108.8(2) C(9) C(10) C(14) 110.1(3) C(5) C(10) C(14) 110.7(3) C(1) C(10) C(14) 106.2(3) C(7) C(11) C(13) 117.8(3) C(7) C(11) C(12) 103.1(2) C(12) C(11) C(13) 114.6(3) C(11) C(12) O(12) 128.4(3) C(11) C(12) O(6) 111.2(3) O(6) C(12) O(12) 120.4(3) O(1) C(16) O(16) 122.6(3) C(17) C(16) O(16) 126.8(3) C(17) C(16) O(1) 110.6(3) C(16) C(17) C(20) 116.9(3) C(16) C(17) C(18) 120.9(4) C(18) C(17) C(20) 122.2(4) C(17) C(18) C(19) 129.6(4) C(1) O(1) C(16) 116.5(3) C(6) O(6) C(12) 110.0(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.501(4) C(1) C(10) 1.540(5) C(1) O(1) 1.479(4) C(2) C(3) 1.320(4) C(3) C(4) 1.457(5) C(4) C(5) 1.527(4) C(4) C(15) 1.338(4) C(5) C(6) 1.527(4) C(5) C(10) 1.539(5) C(6) C(7) 1.520(4) C(6) O(6) 1.472(4) C(7) C(8) 1.522(4) C(7) C(11) 1.547(4) C(8) C(9) 1.540(5) C(9) C(10) 1.552(5) C(10) C(14) 1.548(5) C(11) C(12) 1.478(5) C(11) C(13) 1.522(5) C(12) O(6) 1.347(4) C(12) O(12) 1.213(5) C(16) C(17) 1.492(6) C(16) O(1) 1.347(4) C(16) O(16) 1.200(5) C(17) C(18) 1.313(5) C(17) C(20) 1.531(6) C(18) C(19) 1.466(6) loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2018-02-09T11:46:31+02:00 ; Marked attached hydrogen atoms. ; 2 'Vaitkus, Antanas' 2024-12-11T16:12:30+02:00 ; Added the '_atom_site_type_symbol' data item. ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 97900337