<i>N</i>-Benzoyl-<i>N</i>'-(2-chloro-3-pyridyl)thiourea
Ding, Yu-Jie; Yao, Jian; Wu, Jian-Chao; Dong, Wen-Kui; Tong, Jun-Feng; Acta Crystallographica Section E 65 (2009) o1903–; doi:10.1107/S1600536809027081

data_2222542
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>'-(2-chloro-3-pyridyl)thiourea
;
_journal_coeditor_code           AT2841
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1903
_journal_paper_doi               10.1107/S1600536809027081
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H10 Cl N3 O S'
_chemical_formula_moiety         'C13 H10 Cl N3 O S'
_chemical_formula_sum            'C13 H10 Cl N3 O S'
_chemical_formula_weight         291.73
_chemical_name_systematic
;
<i>N</i>-Benzoyl-<i>N</i>'-(2-chloro-3-pyridyl)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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9443(4)
_cell_length_b                   14.9250(15)
_cell_length_c                   22.268(2)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.021
_cell_measurement_theta_min      2.286
_cell_volume                     1307.9(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6459
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0355P)^2^+0.2536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1661
_reflns_number_total             2315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2841.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222542
_cod_database_fobs_code          2222542