#------------------------------------------------------------------------------ #$Date: 2017-10-14 20:58:33 +0100 (Sat, 14 Oct 2017) $ #$Revision: 202018 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101538.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8101538 loop_ _publ_author_name 'Feng, Meow-Chan' 'Howie, R. Alan' 'Rufino, Helena' 'Yeap, Guan-Yeow' 'Tay, Meng-Guan' 'Teoh, Siang-Guan' _publ_section_title ; Crystal structure of 3-(2-hydroxyphenyl)-1-(2'-hydroxyphenyl)-2-propen- 1-one, C~15~H~12~O~3~ ; _journal_issue 3 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 329 _journal_page_last 330 _journal_volume 214 _journal_year 1999 _chemical_formula_moiety 'C15 H12 O3' _chemical_formula_sum 'C15 H12 O3' _chemical_formula_weight 240.25 _chemical_melting_point 434.0(10) _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 95.11(13) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 23.63(4) _cell_length_b 5.576(10) _cell_length_c 17.98(3) _cell_measurement_temperature 298(2) _cell_volume 2361(7) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 1.352 _refine_ls_R_factor_obs 0.1081 _refine_ls_wR_factor_obs 0.2044 _reflns_number_observed 532 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '433-435' was changed to '434.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 8101538 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.046(5) 0.077(7) 0.102(7) 0.017(6) 0.000(4) -0.005(5) O2 0.059(5) 0.047(5) 0.081(6) 0.014(5) 0.013(4) -0.006(4) O3 0.049(4) 0.059(5) 0.094(7) 0.030(5) 0.012(4) 0.008(5) C1 0.051(8) 0.062(9) 0.048(7) 0.008(7) 0.007(6) -0.013(7) C2 0.050(8) 0.068(9) 0.083(9) -0.008(8) 0.015(7) -0.015(8) C3 0.069(9) 0.084(11) 0.072(9) -0.018(9) 0.030(7) -0.031(9) C4 0.082(9) 0.055(8) 0.061(8) 0.015(7) 0.004(7) -0.024(7) C5 0.042(6) 0.053(8) 0.049(7) 0.004(6) 0.013(5) -0.014(6) C6 0.043(6) 0.042(7) 0.048(7) 0.005(6) 0.007(5) -0.011(5) C7 0.064(8) 0.031(7) 0.056(8) -0.003(6) 0.027(6) -0.012(6) C8 0.057(7) 0.054(8) 0.059(8) 0.007(7) 0.015(6) 0.002(7) C9 0.051(7) 0.033(6) 0.061(7) 0.008(6) 0.004(5) -0.012(6) C10 0.032(6) 0.049(7) 0.044(6) 0.001(6) 0.010(5) -0.004(6) C11 0.034(6) 0.050(7) 0.051(7) -0.004(6) 0.002(5) -0.005(6) C12 0.059(8) 0.057(8) 0.059(8) 0.006(7) 0.016(6) -0.027(7) C13 0.042(7) 0.090(10) 0.056(8) 0.003(8) -0.008(6) -0.001(8) C14 0.051(7) 0.057(8) 0.072(8) 0.006(7) 0.009(6) 0.009(7) C15 0.048(7) 0.045(7) 0.050(7) 0.001(6) 0.004(5) -0.006(6) 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.3096(3) 0.0074(16) 0.1413(5) 0.075(3) Uani 1 d . . . H1O H 0.3294 0.1022 0.1204 0.113 Uiso 1 calc R . . O2 O 0.3994(3) 0.1460(13) 0.0844(4) 0.062(2) Uani 1 d . . . O3 O 0.5678(3) 0.5004(14) 0.0111(4) 0.067(2) Uani 1 d . . . H3O H 0.5838 0.5868 -0.0174 0.101 Uiso 1 calc R . . C1 C 0.3419(5) -0.165(2) 0.1727(6) 0.054(3) Uani 1 d . . . C2 C 0.3146(5) -0.326(2) 0.2171(7) 0.066(4) Uani 1 d . . . H2 H 0.2763 -0.3066 0.2241 0.067(11) Uiso 1 calc R . . C3 C 0.3449(5) -0.515(3) 0.2505(7) 0.073(4) Uani 1 d . . . H3 H 0.3265 -0.6250 0.2788 0.067(11) Uiso 1 calc R . . C4 C 0.4022(5) -0.544(2) 0.2427(6) 0.066(4) Uani 1 d . . . H4 H 0.4226 -0.6681 0.2668 0.067(11) Uiso 1 calc R . . C5 C 0.4285(4) -0.3820(18) 0.1980(5) 0.047(3) Uani 1 d . . . H5 H 0.4668 -0.4030 0.1914 0.067(11) Uiso 1 calc R . . C6 C 0.3994(4) -0.1882(19) 0.1626(5) 0.044(3) Uani 1 d . . . C7 C 0.4288(5) -0.011(2) 0.1178(6) 0.049(3) Uani 1 d . . . C8 C 0.4903(4) -0.026(2) 0.1153(5) 0.056(3) Uani 1 d . . . H8 H 0.5092 -0.1593 0.1365 0.12(4) Uiso 1 calc R . . C9 C 0.5202(4) 0.1403(19) 0.0843(5) 0.048(3) Uani 1 d . . . H9 H 0.5001 0.2701 0.0630 0.12(4) Uiso 1 calc R . . C10 C 0.5809(4) 0.1422(19) 0.0800(5) 0.041(3) Uani 1 d . . . C11 C 0.6046(4) 0.332(2) 0.0402(5) 0.045(3) Uani 1 d . . . C12 C 0.6634(4) 0.342(2) 0.0346(6) 0.057(3) Uani 1 d . . . H12 H 0.6790 0.4677 0.0094 0.067(11) Uiso 1 calc R . . C13 C 0.6979(4) 0.164(2) 0.0665(6) 0.063(3) Uani 1 d . . . H13 H 0.7369 0.1692 0.0631 0.067(11) Uiso 1 calc R . . C14 C 0.6744(4) -0.022(2) 0.1032(6) 0.060(3) Uani 1 d . . . H14 H 0.6980 -0.1427 0.1238 0.067(11) Uiso 1 calc R . . C15 C 0.6181(4) -0.0337(19) 0.1104(5) 0.048(3) Uani 1 d . . . H15 H 0.6038 -0.1617 0.1361 0.067(11) Uiso 1 calc R . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.324(12) . yes O2 C7 1.239(12) . yes O3 C11 1.352(11) . yes C1 C6 1.392(13) . yes C1 C2 1.397(14) . ? C2 C3 1.380(15) . ? C3 C4 1.382(13) . ? C4 C5 1.391(12) . ? C5 C6 1.403(13) . yes C6 C7 1.486(13) . yes C7 C8 1.460(12) . yes C8 C9 1.321(12) . yes C9 C10 1.443(12) . yes C10 C15 1.396(13) . yes C10 C11 1.422(13) . yes C11 C12 1.403(12) . ? C12 C13 1.376(14) . ? C13 C14 1.370(14) . ? C14 C15 1.350(12) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30653862