3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Fun, Hoong-Kun; Yeap, Chin Sing; Manjunath, K.; Prasad, D. Jagadeesh; Poojary, Boja; Acta Crystallographica Section E 67 (2011) o1943–; doi:10.1107/S1600536811025773

data_2231167
_publ_section_title
;
 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           IS2744
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1943
_journal_paper_doi               10.1107/S1600536811025773
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H23 N3 S'
_chemical_formula_moiety         'C20 H23 N3 S'
_chemical_formula_sum            'C20 H23 N3 S'
_chemical_formula_weight         337.47
_chemical_name_systematic
;
3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>-
1,2,4-triazole-5(4<i>H</i>)-thione
;
_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                77.6490(10)
_cell_angle_beta                 78.1330(10)
_cell_angle_gamma                76.5510(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3249(2)
_cell_length_b                   12.4958(5)
_cell_length_c                   12.9125(4)
_cell_measurement_reflns_used    7323
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      3.36
_cell_volume                     956.44(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30772
_diffrn_reflns_theta_full        35.30
_diffrn_reflns_theta_max         35.30
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0928P)^2^+0.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                5131
_reflns_number_total             8473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2744.cif
_cod_data_source_block           I
_cod_database_code               2231167
_cod_database_fobs_code          2231167