(<i>E</i>)-1,3-Dibenzoyl-2-trifluoromethylpropene and 3-benzoyl-6-phenyl-2,4-bis(trifluoromethyl)-2<i>H</i>-pyran-2-ol: novel products from the oxidation of 1-phenyl-4,4,4-trifluorobut-2-yn-1-ol with active manganese(IV) oxide
Pritchard, R. G.; Tajammal, S.; Tipping, A. E.; Acta Crystallographica Section C 50 (1994) 294–297; doi:10.1107/S0108270193009047

data_2009459
_publ_section_title
;
 (<i>E</i>)-1,3-Dibenzoyl-2-trifluoromethylpropene and
 3-benzoyl-6-phenyl-2,4-bis(trifluoromethyl)-2<i>H</i>-pyran-2-ol:
 novel products from the oxidation of
 1-phenyl-4,4,4-trifluorobut-2-yn-1-ol with active manganese(IV) oxide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              294
_journal_page_last               297
_journal_paper_doi               10.1107/S0108270193009047
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'C20 H12 F6 O3'
_chemical_formula_sum            'C20 H12 F6 O3'
_chemical_formula_weight         414.30
_chemical_name_systematic
;
3-Benzoyl-2-hydroxy-6-phenyl-2,4-bis(trifluoromethyl)-\a-pyran
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.201(5)
_cell_length_b                   19.601(4)
_cell_length_c                   8.368(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.02
_cell_measurement_theta_min      9.70
_cell_volume                     1837.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.48%
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1915
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1332
_exptl_absorpt_correction_type   ' not applied '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       needle
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.17242
_refine_diff_density_min         0.16555
_refine_ls_abs_structure_details
;
Refinement of absolute structure unsuccessful, anomolous effect too small
;
_refine_ls_extinction_method     ' not applied '
_refine_ls_goodness_of_fit_obs   2.600
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         1304
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.0328
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0393
_reflns_number_observed          1304
_reflns_number_total             1915
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            hu1059.cif
_cod_data_source_block           4
_cod_original_cell_volume        1837(2)
_cod_original_sg_symbol_H-M      'P n a 21  '
_cod_original_formula_sum        ' C20 H12 F6 O3 '
_cod_database_code               2009459