#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002019.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_2002019 loop_ _publ_author_name 'Rieker, T. P.' 'Haltiwanger, C.' 'Eidman, K.' 'Walba, D. W.' 'Clark, N. A.' 'Larson, A. C.' _publ_section_title ; Structure of 2-phenylacetophenone ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 406 _journal_page_last 408 _journal_paper_doi 10.1107/S0108270192009442 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C14 H12 O' _chemical_formula_weight 196.25 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.028(4) _cell_length_b 5.456(3) _cell_length_c 24.035(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 223 _cell_measurement_theta_max 13.68 _cell_measurement_theta_min 10.14 _cell_volume 1052.8(9) _diffrn_measurement_device 'Nicolet P3f' _diffrn_measurement_method '\w ' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3501 _diffrn_reflns_theta_max 25.0 _diffrn_standards_decay_% 3 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.071 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.238 _exptl_crystal_description Platelet _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.74 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.109 _refine_diff_density_min -0.161 _refine_ls_extinction_coef 8.6E-5_(mm) _refine_ls_extinction_method 'Type II (Zachariasen, 1967; Larson, 1967)' _refine_ls_goodness_of_fit_obs 2.79 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 137 _refine_ls_number_reflns 945 _refine_ls_R_factor_obs 0.033 _refine_ls_shift/esd_max 0.003 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = [2F~o~/(\sF~o~^2^)]^2^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.037 _reflns_number_observed 945 _reflns_number_total 957 _reflns_observed_criterion I>=\s(I) _cod_data_source_file br1010.cif _cod_data_source_block br1010_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '[2F~o~/(\sF~o~^2^)]^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = [2F~o~/(\sF~o~^2^)]^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'C14 H12 O1' _cod_database_code 2002019 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 .3073(3) .9691(5) .4999(4) 10.70 C1 .3817(3) .9455(4) .6132(4) 5.31 C2 .4166(3) .9204(4) .6689(4) 5.58 C3 .5086(3) .7236(4) .6878(4) 5.78 C4 .5674(3) .5518(4) .6501(4) 5.89 C5 .5335(3) .5756(4) .5944(4) 5.16 C6 .4398(3) .7725(4) .5749(4) 4.74 C7 .4028(3) .8081(5) .5148(4) 5.62 C8 .4859(3) .6440(4) .4730(4) 5.16 C9 .4454(3) .6933(4) .4134(4) 4.67 C10 .5069(3) .8997(4) .3862(4) 5.25 C11 .4720(3) .9402(4) .3309(4) 5.67 C12 .3730(3) .7784(5) .3015(4) 5.88 C13 .3098(3) .5739(4) .3281(4) 5.78 C14 .3464(3) .5317(4) .3833(4) 5.22 H1A* .3182 1.0829 .6000 5.48 H2A* .3752 1.0391 .6950 5.48 H3A* .5326 .7053 .7267 5.48 H4A* .6313 .4151 .6632 5.48 H5A* .5759 .4567 .5686 5.48 H8A* .6042 .6600 .4778 5.48 H8B* .4572 .4772 .4815 5.48 H10A* .5750 1.0147 .4061 5.48 H11A* .5151 1.0829 .3126 5.48 H12A* .3484 .8085 .2630 5.48 H13A* .2416 .4608 .3077 5.48 H14A* .3021 .3885 .4012 5.48 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 C2 C1 C6 120.4(2) yes Cl C2 C3 120.5(2) yes C2 C3 C4 119.5(3) yes C3 C4 C5 120.5(2) yes C4 C5 C6 120.6(2) yes C1 C6 C5 118.6(2) yes C5 C6 C7 122.4(2) yes C1 C6 C7 119.0(2) yes C6 C7 C8 118.9(2) yes O1 C7 C6 120.3(2) yes O1 C7 C8 120.8(2) yes C7 C8 C9 115.97(18) yes C8 C9 C10 121.3(2) yes C8 C9 C14 120.7(2) yes C10 C9 C14 118.0(2) yes C9 C10 C11 120.8(2) yes C10 C11 C12 120.6(2) yes C11 C12 C13 119.3(3) yes C12 C13 C14 120.2(2) yes C9 C14 C13 121.2(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C7 1.220(3) yes C1 C2 1.374(4) yes C1 C6 1.398(3) yes C3 C2 1.381(4) yes C3 C4 1.386(4) yes C5 C4 1.371(4) yes C5 C6 1.393(3) yes C6 C7 1.486(4) yes C8 C7 1.502(3) yes C8 C9 1.493(4) yes C9 C10 1.393(3) yes C9 C14 1.391(3) yes C11 C10 1.376(4) yes C11 C12 1.382(4) yes C13 C12 1.384(4) yes C13 C14 1.377(4) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 9948