(<i>E</i>)-1-(4-Methylphenyl)-3-[(1-phenylethylidene)amino]thiourea
Zhang, Yan-Ling; Wu, Chang-Zeng; Zhang, Fu-Juan; Acta Crystallographica Section E 67 (2011) o1547–; doi:10.1107/S1600536811019404

data_2230538
_publ_section_title
;
 (<i>E</i>)-1-(4-Methylphenyl)-3-[(1-phenylethylidene)amino]thiourea
;
_journal_coeditor_code           XU5214
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1547
_journal_paper_doi               10.1107/S1600536811019404
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H17 N3 S'
_chemical_formula_moiety         'C16 H17 N3 S'
_chemical_formula_sum            'C16 H17 N3 S'
_chemical_formula_weight         283.39
_chemical_name_systematic
;
(<i>E</i>)-1-(4-Methylphenyl)-3-[(1-phenylethylidene)amino]thiourea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.670(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5881(3)
_cell_length_b                   5.7355(2)
_cell_length_c                   26.9746(7)
_cell_measurement_reflns_used    6724
_cell_measurement_temperature    291
_cell_measurement_theta_max      70.9182
_cell_measurement_theta_min      3.4561
_cell_volume                     1551.91(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15835
_diffrn_reflns_theta_full        71.06
_diffrn_reflns_theta_max         70.9182
_diffrn_reflns_theta_min         3.4561
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0693P)^2^+0.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2587
_reflns_number_total             2945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5214.cif
_cod_data_source_block           I
_cod_database_code               2230538
_cod_database_fobs_code          2230538