1,3-Dibenzylimidazolidine-2-thione
Mietlarek-Kropidłowska, Anna; Chojnacki, Jaroslaw; Becker, Barbara; Acta Crystallographica Section E 68 (2012) o2521–; doi:10.1107/S1600536812032655

data_2235921
_publ_section_title
;
 1,3-Dibenzylimidazolidine-2-thione
;
_journal_coeditor_code           LX2257
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2521
_journal_paper_doi               10.1107/S1600536812032655
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H18 N2 S'
_chemical_formula_moiety         'C17 H18 N2 S'
_chemical_formula_sum            'C17 H18 N2 S'
_chemical_formula_weight         282.39
_chemical_melting_point          393
_chemical_name_systematic
;
1,3-Dibenzylimidazolidine-2-thione
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.131(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8492(8)
_cell_length_b                   10.2284(5)
_cell_length_c                   10.1314(6)
_cell_measurement_reflns_used    3149
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.313
_cell_measurement_theta_min      2.8651
_cell_volume                     1470.52(15)
_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    'ORTEP-3  (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5840
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4544
_exptl_crystal_size_mid          0.1515
_exptl_crystal_size_min          0.0335
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2148
_reflns_number_total             2890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2257.cif
_cod_data_source_block           I
_cod_original_cell_volume        1470.53(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235921
_cod_database_fobs_code          2235921