4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl-1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Natarajan, Sampath; Mathews, Rita; Acta Crystallographica Section E 67 (2011) o2828–; doi:10.1107/S1600536811039833

data_2232366
_publ_section_title
;
 4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl-1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           KJ2187
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2828
_journal_paper_doi               10.1107/S1600536811039833
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C19 H20 N6 S2'
_chemical_formula_sum            'C19 H20 N6 S2'
_chemical_formula_weight         396.53
_chemical_name_systematic
;
4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl-
1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>-
1,2,4-triazole-5(4<i>H</i>)-thione
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.953(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.384(3)
_cell_length_b                   13.892(3)
_cell_length_c                   11.349(2)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.14
_cell_volume                     2064.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.926
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7754
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3788
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0788P)^2^+0.8006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3391
_reflns_number_total             3788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        2064.5(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2232366
_cod_database_fobs_code          2232366