#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005305.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_2005305 loop_ _publ_author_name 'Linetsky, M.' 'Zaragoza, F.' 'Bott, S. G.' 'Marchand, A. P.' _publ_section_title ; Two Methylated Hexacyclic Cage Diketones ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2061 _journal_page_last 2063 _journal_paper_doi 10.1107/S0108270196001667 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C17 H16 O2' _chemical_formula_sum 'C17 H16 O2' _chemical_formula_weight 252.32 _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 95.510(9) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.175(1) _cell_length_b 12.0275(8) _cell_length_c 7.275(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 22 _cell_measurement_theta_min 20 _cell_volume 624.91(13) _computing_cell_refinement 'Enraf Nonius CAD-4 System' _computing_data_collection 'Enraf Nonius CAD-4 System' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material MolEN _computing_structure_refinement MolEN _computing_structure_solution 'MULTAN80 (Main et al. 1980)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 884 _diffrn_reflns_theta_max 22 _diffrn_standards_decay_% 1 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method none _exptl_crystal_description plate _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.30 _refine_diff_density_min -0.22 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.10 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 88 _refine_ls_number_reflns 613 _refine_ls_R_factor_obs 0.0676 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.04F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0805 _reflns_number_observed 613 _reflns_number_total 818 _reflns_observed_criterion I>3\s(I) _cod_data_source_file ta1064.cif _cod_data_source_block ta1064b _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.04F^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) + 0.04F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 624.9(5) _cod_original_sg_symbol_Hall '-P 2y1' _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 2005305 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z -x,-y,-z -x,1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O3 .3571(6) .0922(4) 1.0462(6) 3.5(1) C1 .8269(8) .1561(5) 1.0585(9) 3.1(1) C2 .6496(9) .1830(5) 1.1518(8) 3.1(1) C3 .4947(8) .1438(5) 1.0160(8) 2.4(1) C4 .5470(8) .1832(5) .8294(8) 2.4(1) C5 .4433(9) .1307(5) .6637(9) 2.9(1) C6 .3625(9) .1888(6) .5262(8) 3.6(1) C14 .7659(8) .1846(5) .8543(8) 2.5(1) C15 .959(1) .25 1.115(1) 4.1(2) C141 .8692(9) .1219(6) .7168(9) 4.0(2) H1 .8762 .0839 1.0833 3 H2 .6403 .1523 1.2706 4 H5 .4353 .0519 .658 3 H6 .302 .1506 .4228 4 H141a 1.0005 .1295 .748 5 H141b .8365 .0453 .7193 5 H141c .837 .1508 .5967 5 H15a 1.0662 .25 1.0479 5 H15b .9968 .25 1.2433 5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C14 . 102.0(5) yes C14 C1 C15 . 102.0(6) yes C1 C2 C2 2 102.2(5) yes O3 C3 C2 . 128.0(6) yes C2 C3 C4 . 105.1(5) yes C3 C4 C14 . 103.4(4) yes C3 C4 C5 . 116.2(5) yes C5 C4 C4 2 115.0(5) yes C1 C14 C14 2 102.8(5) yes C4 C14 C141 . 118.1(5) yes C141 C14 C14 2 120.1(5) yes C4 C5 C6 . 122.7(6) yes C2 C1 C15 . 104.3(6) yes C1 C2 C3 . 103.8(5) yes C3 C2 C2 2 108.5(5) yes O3 C3 C4 . 127.0(5) yes C3 C4 C4 2 108.2(5) yes C14 C4 C4 2 89.4(5) yes C14 C4 C5 . 121.0(5) yes C1 C14 C4 . 107.3(5) yes C1 C14 C141 . 114.6(5) yes C4 C14 C14 2 90.6(5) yes C1 C15 C1 2 97.3(5) yes C5 C6 C6 2 122.3(6) yes C2 C1 H1 . 114.8 no C14 C1 H1 . 116.9 no C15 C1 H1 . 114.9 no C1 C2 H2 . 117.0 no C3 C2 H2 . 111.5 no C4 C5 H5 . 118.6 no C6 C5 H5 . 118.6 no C5 C6 H6 . 118.9 no C1 C15 H15a . 112.5 no C1 C15 H15b . 112.5 no H15a C15 H15b . 109.5 no C14 C141 H141a . 109.5 no C14 C141 H141b . 109.5 no C14 C141 H141c . 109.5 no H141a C141 H141b . 109.5 no H141a C141 H141c . 109.5 no H141b C141 H141c . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O3 C3 . 1.204(7) yes C1 C14 . 1.546(9) yes C2 C2 2 1.610(9) yes C3 C4 . 1.519(9) yes C4 C5 . 1.495(8) yes C14 C14 2 1.573(8) yes C6 C6 2 1.472(9) yes C1 C2 . 1.533(9) yes C1 C15 . 1.505(9) yes C2 C3 . 1.491(8) yes C4 C4 2 1.606(8) yes C4 C14 . 1.564(8) yes C5 C6 . 1.309(9) yes C14 C141 . 1.504(9) yes C1 H1 . 0.95 no C2 H2 . 0.95 no C5 H5 . 0.95 no C6 H6 . 0.95 no C15 H15a . 0.950 no C15 H15b . 0.950 no C141 H141a . 0.95 no C141 H141b . 0.95 no C141 H141c . 0.95 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055116