<i>N</i>-(5-Chloro-3-methyl-1-phenylpyrazol-4-ylcarbonyl)-<i>N</i>'-(4-methylphenyl)thiourea
Haitang Du; Ming Lu; Weiyi Zhou; Lili Sun; Acta Crystallographica Section E 63 (2007) o4287–o4287; doi:10.1107/S1600536807043541

data_2216159
_publ_section_title
<i>N</i>-(5-Chloro-3-methyl-1-phenylpyrazol-4-ylcarbonyl)-<i>N</i>'-(4-methylphenyl)thiourea
_journal_coeditor_code           WN2200
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4287
_journal_page_last               o4287
_journal_paper_doi               10.1107/S1600536807043541
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H17 Cl N4 O S'
_chemical_formula_moiety         'C19 H17 Cl N4 O S'
_chemical_formula_sum            'C19 H17 Cl N4 O S'
_chemical_formula_weight         384.88
_chemical_melting_point          437
_chemical_name_systematic
;
N-(4-Methylphenyl)-N'-(5-chloro-3-methyl-1-
phenylpyrazol-4-ylcarbonyl)thiourea
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.786(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.935(6)
_cell_length_b                   16.321(6)
_cell_length_c                   15.469(6)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.16
_cell_volume                     3726(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7376
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.291
_refine_ls_extinction_coef       0.0135(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+3.1362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2512
_reflns_number_total             3275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wn2200.cif
_cod_data_source_block           I
_cod_original_cell_volume        3727(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2216159
_cod_database_fobs_code          2216159