<i>N</i>-(Biphenyl-4-ylcarbonyl)-<i>N</i>'-(2-pyridylmethyl)thiourea
Yamin, Bohari M.; Deris, Hidayah; Malik, Zaw Myint; Yousuf, Sammer; Acta Crystallographica Section E 64 (2008) o360–o360; doi:10.1107/S1600536807067499

data_2217389
_publ_section_title
;
 <i>N</i>-(Biphenyl-4-ylcarbonyl)-<i>N</i>'-(2-pyridylmethyl)thiourea
;
_journal_coeditor_code           AT2519
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o360
_journal_page_last               o360
_journal_paper_doi               10.1107/S1600536807067499
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H17 N3 O S'
_chemical_formula_moiety         'C20 H17 N3 O S'
_chemical_formula_sum            'C20 H17 N3 O S'
_chemical_formula_weight         347.43
_chemical_name_systematic
;
<i>N</i>-(Biphenyl-4-ylcarbonyl)-<i>N</i>'-(2-pyridylmethyl)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                101.529(5)
_cell_angle_beta                 99.113(4)
_cell_angle_gamma                101.543(5)
_cell_formula_units_Z            2
_cell_length_a                   7.467(2)
_cell_length_b                   9.364(2)
_cell_length_c                   13.184(3)
_cell_measurement_reflns_used    3740
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.6
_cell_volume                     865.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL (Sheldrick, 1997b), PARST (Nardelli, 1995) and PLATON
(Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8243
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.037
_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^)+(0.0535P)^2^+0.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                2561
_reflns_number_total             3036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2519.cif
_cod_data_source_block           I
_cod_database_code               2217389
_cod_database_fobs_code          2217389