3-(2,4-Dichlorophenyl)-3-hydroxy-1-phenylpropan-1-one
Zhifang Yu; Bing Zhao; Zhongzhen Tian; Xiuyan Gu; Acta Crystallographica Section E 59 (2003) o2020–o2021; doi:10.1107/S1600536803025248

data_2202759
_publ_section_title
;
 3-(2,4-Dichlorophenyl)-3-hydroxy-1-phenylpropan-1-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2020
_journal_page_last               o2021
_journal_paper_doi               10.1107/S1600536803025248
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H12 Cl2 O2'
_chemical_formula_moiety         'C15 H12 Cl2 O2'
_chemical_formula_sum            'C15 H12 Cl2 O2'
_chemical_formula_weight         295.15
_chemical_melting_point          365
_chemical_name_systematic
;
3-(2,4-Dichlorophenyl)-3-hydroxy-1-phenylpropan-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.121(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.967(3)
_cell_length_b                   15.042(4)
_cell_length_c                   10.271(3)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.72
_cell_volume                     1370.6(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\y and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7777
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.2758P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                1935
_reflns_number_total             2815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6263.cif
_cod_data_source_block           I
_cod_original_cell_volume        1370.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202759
_cod_database_fobs_code          2202759