#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000641.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_2000641 loop_ _publ_author_name 'Seetharaman, J.' 'Rajan, S. S.' _publ_section_title ; Structure of 6-hydroxyflavone ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1714 _journal_page_last 1715 _journal_paper_doi 10.1107/S0108270192005456 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C15 H10 O3' _chemical_formula_weight 238 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 89.368(4) _cell_angle_beta 76.092(3) _cell_angle_gamma 86.412(4) _cell_formula_units_Z 2 _cell_length_a 5.2360(10) _cell_length_b 10.246(2) _cell_length_c 10.884(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293 _cell_measurement_theta_max 30 _cell_measurement_theta_min 20 _cell_volume 565.67(19) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1794 _diffrn_reflns_theta_max 60 _diffrn_standards_decay_% <2 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.76 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_meas 1.411(3) _exptl_crystal_description Needle _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.3092 _refine_diff_density_min -0.2024 _refine_ls_goodness_of_fit_obs 0.783 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 163 _refine_ls_number_reflns 1336 _refine_ls_R_factor_obs 0.057 _refine_ls_shift/esd_max 0.00189 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.01939F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.056 _reflns_number_observed 1336 _reflns_number_total 1794 _reflns_observed_criterion I>3\s(I) _cod_data_source_file li1005.cif _cod_data_source_block li1005_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.01939F^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)+0.01939F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 565.7(3) _cod_database_code 2000641 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .2738(9) .2641(4) .1781(4) .515(2) C(2) .1111(14) .1672(6) .1831(6) .532(3) C(3) .1414(14) .0815(6) .0880(6) .506(3) C(4) .3381(12) .0881(5) -.0272(5) .435(3) C(5) .7320(14) .2104(6) -.1319(6) .523(3) C(6) .9032(12) .3082(5) -.1331(5) .456(3) O(6) 1.0972(10) .3255(4) -.2345(4) .390(3) C(7) .8593(14) .3898(6) -.0253(6) .521(3) C(8) .6550(13) .3740(5) .0754(6) .492(3) C(9) .4805(13) .2759(5) .0727(6) .444(3) C(10) .5180(12) .1938(5) -.0290(5) .414(3) O(11) .3621(10) .0118(4) -.1155(4) .611(3) C(1') -.0910(14) .1694(5) .3041(5) .480(3) C(2') -.0730(15) .2471(6) .4031(6) .585(4) C(3') -.2636(17) .2465(7) .5162(7) .670(5) C(4') -.4799(18) .1676(8) .5299(8) .731(5) C(5') -.4952(15) .0916(7) .4333(8) .658(4) C(6') -.3114(15) .0916(7) .3210(6) .639(4) H(3) -.011(14) .003(7) .087(7) .10(2) H(5) .773(8) .139(4) -.193(4) .030(10) H(6) 1.104(17) .423(8) -.193(8) .11(3) H(7) .962(18) .436(9) -.031(8) .13(3) H(8) .57(3) .470(13) .165(12) .04(4) H(2') .089(15) .292(7) .382(7) .096(19) H(3') -.296(13) .340(6) .573(6) .074(16) H(4') -.611(18) .190(9) .593(8) .09(3) H(5') -.617(12) .048(6) .447(5) .053(16) H(6') -.301(13) .026(6) .253(6) .075(17) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) O(1) C(9) 119.6(5) O(1) C(2) C(1') 111.2(5) O(1) C(2) C(3) 121.7(6) C(3) C(2) C(1') 127.1(6) C(2) C(3) C(4) 123.6(6) C(3) C(4) O(11) 123.7(6) C(3) C(4) C(10) 113.5(5) C(10) C(4) O(11) 122.7(5) C(6) C(5) C(10) 121.5(6) C(5) C(6) C(7) 117.9(6) C(5) C(6) O(6) 120.2(5) O(6) C(6) C(7) 121.9(5) C(6) C(7) C(8) 121.2(6) C(7) C(8) C(9) 119.7(6) O(1) C(9) C(8) 117.4(5) C(8) C(9) C(10) 120.9(6) O(1) C(9) C(10) 121.6(6) C(5) C(10) C(9) 118.7(6) C(4) C(10) C(9) 119.9(5) C(4) C(10) C(5) 121.4(5) C(2) C(1') C(6') 120.8(5) C(2) C(1') C(2') 121.3(6) C(2') C(1') C(6') 117.9(6) C(1') C(2') C(3') 120.3(7) C(2') C(3') C(4') 120.4(7) C(3') C(4') C(5') 119.0(8) C(4') C(5') C(6') 121.6(8) C(1') C(6') C(5') 120.9(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(2) 1.341(8) O(1) C(9) 1.385(7) C(2) C(3) 1.338(9) C(2) C(1') 1.477(8) C(3) C(4) 1.423(8) C(4) C(10) 1.476(8) C(4) O(11) 1.223(7) C(5) C(6) 1.384(9) C(5) C(10) 1.398(8) C(6) O(6) 1.327(7) C(6) C(7) 1.413(8) C(7) C(8) 1.351(8) C(8) C(9) 1.405(9) C(9) C(10) 1.366(8) C(1') C(2') 1.371(9) C(1') C(6') 1.418(10) C(2') C(3') 1.386(9) C(3') C(4') 1.410(13) C(4') C(5') 1.336(12) C(5') C(6') 1.362(10) C(3) H(3) 1.17(8) C(5) H(5) 0.97(4) O(6) H(6) 1.11(9) C(7) H(7) 0.73(9) C(8) H(8) 1.08(7) C(2') H(2') 0.97(8) C(3') H(3') 1.13(6) C(4') H(4') 0.87(8) C(5') H(5') 0.78(6) C(6') H(6') 0.99(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 72279