Flurtamone
Pèpe, G.; Pfefer, G.; Astier, J. P.; Marchal, P.; Bossy, A.; Acta Crystallographica Section C 52 (1996) 1514–1516; doi:10.1107/S0108270196000868

data_2004967
_publ_section_title
;
 Flurtamone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1514
_journal_page_last               1516
_journal_paper_doi               10.1107/S0108270196000868
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C18 H14 F3 N O2'
_chemical_formula_structural     'C18 H14 F3 N O2'
_chemical_formula_sum            'C18 H14 F3 N O2'
_chemical_formula_weight         333.3
_chemical_melting_point          423.15
_chemical_name_common            Flurtamone
_chemical_name_systematic
;
Flurtamone, 5-methylamino-2-phenyl-4 (a,a,a,-trifluoro-m-tolyl)
furan-3(2H)-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'
_cell_angle_alpha                90.
_cell_angle_beta                 110.64(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.359(2)
_cell_length_b                   12.218(2)
_cell_length_c                   13.530(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1602.5(6)
_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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3254
_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    0.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_meas      1.37(2)
_exptl_crystal_density_method    'flotation in CH~2~Cl~2~/CHCl~3~'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.78
_refine_ls_goodness_of_fit_obs   0.78
_refine_ls_hydrogen_treatment    'H atoms riding with fixed U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.78
_refine_ls_restrained_S_obs      0.78
_refine_ls_R_factor_all          .0560
_refine_ls_R_factor_obs          .0560
_refine_ls_shift/esd_max         0.16
_refine_ls_shift/esd_mean        0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0560
_refine_ls_wR_factor_obs         .0560
_reflns_number_observed          2214
_reflns_number_total             3254
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            cf1058.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 '150.0 C' was changed to '423.15' -
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1602.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004967