Diflufenican, <i>N</i>-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide
Pèpe, G.; Pfefer, G.; Boistelle, R.; Marchal, P.; Acta Crystallographica Section C 51 (1995) 2671–2672; doi:10.1107/S010827019500789X

data_2004219
_publ_section_title
;Diflufenican,
 <i>N</i>-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2671
_journal_page_last               2672
_journal_paper_doi               10.1107/S010827019500789X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'C19 H11 F5 N2 O2'
_chemical_formula_structural     'C19 H11 F5 N2 O2'
_chemical_formula_sum            'C19 H11 F5 N2 O2'
_chemical_formula_weight         394.3
_chemical_melting_point          435.65
_chemical_name_common            Diflufenican
_chemical_name_systematic
;
Diflufenican,2',4'-difluoro-2-(\a,\a,\a,trifluoro-m-tolyloxy)
nicotinanilide.
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.523(3)
_cell_length_b                   8.583(2)
_cell_length_c                   15.930(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      15.0
_cell_volume                     1712.2(7)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'DATARED (P\`epe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'AME (Software Systems, 1988)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3407
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      1.52(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'thick plates'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.84
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_hydrogen_treatment
'H-atom positions refined freely with U = 0.05\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.84
_refine_ls_restrained_S_obs      0.84
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_obs          0.0570
_refine_ls_shift/esd_max         0.17
_refine_ls_shift/esd_mean        0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          2545
_reflns_number_total             3407
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cf1003.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_chemical_melting_point' value '162.5 C' was changed to '435.65' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1712.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004219