<i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-[2-(trifluoromethyl)phenyl]thiourea
Yusof, Mohd Sukeri Mohd; Embong, Nur Farhana; Arshad, Suhana; Razak, Ibrahim Abdul; Acta Crystallographica Section E 68 (2012) o1029–; doi:10.1107/S1600536812008859

data_2234212
_publ_section_title
;
 <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-[2-(trifluoromethyl)phenyl]thiourea
;
_journal_coeditor_code           HB6655
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1029
_journal_paper_doi               10.1107/S1600536812008859
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H12 Cl F3 N2 O S'
_chemical_formula_moiety         'C12 H12 Cl F3 N2 O S'
_chemical_formula_sum            'C12 H12 Cl F3 N2 O S'
_chemical_formula_weight         324.75
_chemical_name_systematic
;
<i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-[2-(trifluoromethyl)phenyl]thiourea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.6870(10)
_cell_angle_beta                 103.4190(10)
_cell_angle_gamma                95.6530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.86220(10)
_cell_length_b                   8.90730(10)
_cell_length_c                   11.03410(10)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.50
_cell_volume                     672.175(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18148
_diffrn_reflns_theta_full        32.64
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.3295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4304
_reflns_number_total             4884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6655.cif
_cod_data_source_block           I
_cod_database_code               2234212
_cod_database_fobs_code          2234212