#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003250.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_2003250 loop_ _publ_author_name 'Sondossi, M.' 'Lloyd, B. A.' 'Bariault, D.' 'Sylvestre, M.' 'Simard, M.' _publ_section_title ; Microbial Transformation of a Dihydroxybiphenyl ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 491 _journal_page_last 494 _journal_paper_doi 10.1107/S0108270194008590 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'recrystallization from ethyl acetate' _chemical_formula_sum 'C12 H12 O4' _chemical_formula_weight 220.23 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source ; Cromer & Mann (1968) for non-H atoms and from Stewart, Davidson & Simpson (1965) for H atoms ; _cell_angle_alpha 90 _cell_angle_beta 99.27(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.929(3) _cell_length_b 6.725(3) _cell_length_c 10.778(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 235 _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 495.7(4) _diffrn_measurement_device Enraf-Nonius _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54056 _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3726 _diffrn_reflns_theta_max 70 _diffrn_standards_decay_% <1.4 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.88 _exptl_absorpt_correction_type none _exptl_crystal_colour 'transparent and colourless' _exptl_crystal_density_diffrn 1.476 _exptl_crystal_description plate _exptl_crystal_size_max '0.35 {1\=10}' _exptl_crystal_size_mid '0.34 {110}' _exptl_crystal_size_min '0.016 {001}' _refine_diff_density_max 0.22 _refine_diff_density_min -0.28 _refine_ls_extinction_coef 'secondary, 0.07(2)' _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_goodness_of_fit_obs 2.84 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 146 _refine_ls_number_reflns 954 _refine_ls_R_factor_obs 0.046 _refine_ls_shift/esd_max 0.17 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~) + 0.0001(F~o~)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 1769 _reflns_number_total 1885 _reflns_observed_criterion I>1.96\s(I) _cod_data_source_file cd1064.cif _cod_data_source_block cd1064a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) + 0.0001(F~o~)^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~o~) + 0.0001(F~o~)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall 'P 2y1' _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2003250 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O1 0.6945(3) -0.2564 0.6488(2) 3.52(14) O3 0.0095(3) -0.2471(5) 0.5141(2) 2.22(10) O4 0.1429(3) 0.0404(7) 0.7056(2) 2.32(10) O3' 0.5192(4) -0.2587(6) 1.2925(2) 3.47(14) C1 0.5265(5) -0.2486(8) 0.6709(3) 2.19(15) C2 0.3554(5) -0.2455(8) 0.5682(3) 2.35(15) C3 0.1648(5) -0.2908(6) 0.6140(3) 1.72(13) C4 0.1458(5) -0.1690(6) 0.7298(3) 1.75(14) C5 0.3162(5) -0.2040(5) 0.8340(3) 1.57(13) C6 0.4934(5) -0.2390(7) 0.8030(3) 2.08(15) C1' 0.2791(5) -0.1864(6) 0.9657(3) 1.75(14) C2' 0.4227(5) -0.2367(7) 1.0671(3) 2.13(15) C3' 0.3831(5) -0.2220(7) 1.1892(3) 2.18(15) C4' 0.2001(6) -0.1628(6) 1.2109(3) 2.36(17) C5' 0.0598(6) -0.1105(7) 1.1122(3) 2.39(16) C6' 0.0972(5) -0.1195(7) 0.9886(3) 2.16(16) H(03) -0.109 -0.251 0.548 3.0 H(04) 0.052 0.065 0.632 3.0 H(03') 0.637 -0.305 1.268 4.2 H(21) 0.346 -0.117 0.531 3.2 H(22) 0.375 -0.341 0.507 3.2 H(3) 0.163 -0.428 0.635 2.5 H(4) 0.029 -0.207 0.759 2.5 H(6) 0.601 -0.258 0.868 2.9 H(2') 0.547 -0.281 1.053 2.9 H(4') 0.172 -0.160 1.294 3.2 H(5') -0.064 -0.067 1.128 3.2 H(6') 0.000 -0.080 0.921 3.0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 121.6(3) yes O1 C1 C6 119.2(3) yes C2 C1 C6 119.2(3) yes C1 C2 C3 112.9(3) yes O3 C3 C2 107.8(3) yes O3 C3 C4 110.9(3) yes C2 C3 C4 110.8(3) yes O4 C4 C3 112.5(3) yes O4 C4 C5 105.9(3) yes C3 C4 C5 111.5(3) yes C4 C5 C6 118.5(3) yes C4 C5 C1' 117.6(3) yes C6 C5 C1' 123.8(3) yes C1 C6 C5 122.5(3) yes C5 C1' C2' 121.1(3) yes C5 C1' C6' 119.6(3) yes C2' C1' C6' 119.3(3) yes C1' C2' C3' 119.9(3) yes O3' C3' C2' 123.0(3) yes O3' C3' C4' 116.5(3) yes C2' C3' C4' 120.4(3) yes C3' C4' C5' 119.9(3) yes C4' C5' C6' 120.8(3) yes C1' C6' C5' 119.5(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.226(4) yes O3 C3 1.425(4) yes O4 C4 1.432(4) yes O3' C3' 1.361(4) yes C1 C2 1.486(5) yes C1 C6 1.479(5) yes C2 C3 1.513(5) yes C3 C4 1.516(5) yes C4 C5 1.511(5) yes C5 C6 1.345(5) yes C5 C1' 1.488(5) yes C1' C2' 1.396(5) yes C1' C6' 1.397(5) yes C2' C3' 1.391(5) yes C3' C4' 1.384(5) yes C4' C5' 1.366(6) yes C5' C6' 1.399(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 101916693