1-{2-[(4-Nitrobenzylidene)amino]phenyl}-3-phenylthiourea
D. Gayathri; D. Velmurugan; K. Ravikumar; S. Devaraj; M. Kandaswamy; Acta Crystallographica Section E 63 (2007) o2226–o2227; doi:10.1107/S1600536807016157

data_2213165
_publ_section_title
;
 1-{2-[(4-Nitrobenzylidene)amino]phenyl}-3-phenylthiourea
;
_journal_coeditor_code           BT2319
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2226
_journal_page_last               o2227
_journal_paper_doi               10.1107/S1600536807016157
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H16 N4 O2 S'
_chemical_formula_moiety         'C20 H16 N4 O2 S'
_chemical_formula_sum            'C20 H16 N4 O2 S'
_chemical_formula_weight         376.43
_chemical_name_systematic
;
1-{2-[(4-Nitrobenzylidene)amino]phenyl}-3-phenylthiourea
;
_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                84.7760(10)
_cell_angle_beta                 85.6750(10)
_cell_angle_gamma                75.4050(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2705(6)
_cell_length_b                   11.0178(9)
_cell_length_c                   12.0137(9)
_cell_measurement_reflns_used    2097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.70
_cell_volume                     926.06(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Bruker SMART APEX'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0766P)^2^+0.2898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                3312
_reflns_number_total             4234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2319.cif
_cod_data_source_block           I
_cod_database_code               2213165
_cod_database_fobs_code          2213165