1-{2-[(Anthracen-10-yl)methyleneamino]phenyl}-3-phenylthiourea
D. Gayathri; D. Velmurugan; K. Ravikumar; S. Devaraj; M. Kandaswamy; Acta Crystallographica Section E 64 (2008) o408–o408; doi:10.1107/S1600536807068729

data_2217391
_publ_section_title
;
 1-{2-[(Anthracen-10-yl)methyleneamino]phenyl}-3-phenylthiourea
;
_journal_coeditor_code           AT2524
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o408
_journal_page_last               o408
_journal_paper_doi               10.1107/S1600536807068729
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H21 N3 S'
_chemical_formula_moiety         'C28 H21 N3 S'
_chemical_formula_sum            'C28 H21 N3 S'
_chemical_formula_weight         431.54
_chemical_name_systematic
;
1-{2-[(Anthracen-10-yl)methyleneamino]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                74.0450(10)
_cell_angle_beta                 88.7050(10)
_cell_angle_gamma                87.4210(10)
_cell_formula_units_Z            4
_cell_length_a                   6.6148(6)
_cell_length_b                   14.3154(12)
_cell_length_c                   23.823(2)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.89
_cell_volume                     2166.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         0.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.4912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                7972
_reflns_number_total             9927
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2524.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2217391