<i>N</i>-{3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoyl}-<i>N</i>'-(4,6-dimethylpyrimidin-2-yl)thiourea
Peng, Hao; He, Hong-Wu; Acta Crystallographica Section E 62 (2006) o5371–o5372; doi:10.1107/S1600536806045429

data_2211354
_publ_section_title
<i>N</i>-{3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoyl}-<i>N</i>'-(4,6-dimethylpyrimidin-2-yl)thiourea
_journal_coeditor_code           CV2145
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5371
_journal_page_last               o5372
_journal_paper_doi               10.1107/S1600536806045429
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H16 Cl F3 N4 O2 S'
_chemical_formula_moiety         'C21 H16 Cl F3 N4 O2 S'
_chemical_formula_sum            'C21 H16 Cl F3 N4 O2 S'
_chemical_formula_weight         480.89
_chemical_name_systematic
;
N-{3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoyl}-
N'-(4,6-dimethylpyrimidin-2-yl)thiourea
;
_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                 95.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8533(15)
_cell_length_b                   6.9436(7)
_cell_length_c                   19.0716(18)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.39
_cell_volume                     2089.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16915
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.076P)^2^+0.4678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                2763
_reflns_number_total             4519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2145.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211354
_cod_database_fobs_code          2211354