4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Abdel-Rahman, Hamdy M.; Hawaiz, Farouq E.; IUCrData 2 (2017) x170020–; doi:10.1107/S2414314617000207

data_1545037
_publ_section_title
;
 4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
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_journal_coeditor_code           HB4109
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170020
_journal_paper_doi               10.1107/S2414314617000207
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H21 N5 S'
_chemical_formula_moiety         'C14 H21 N5 S'
_chemical_formula_sum            'C14 H21 N5 S'
_chemical_formula_weight         291.42
_chemical_name_systematic
4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1-<i>H</i>-1,2,4-triazole-5-thione
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.6530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7954(6)
_cell_length_b                   6.2107(2)
_cell_length_c                   11.7871(3)
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      4.25
_cell_volume                     1522.25(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL 2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11034
_diffrn_reflns_theta_full        66.250
_diffrn_reflns_theta_max         72.345
_diffrn_reflns_theta_min         4.252
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.823
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.6394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2589
_reflns_number_total             2951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4109sup1.cif
_cod_data_source_block           I
_cod_database_code               1545037
_cod_database_fobs_code          1545037
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              74520
_shelx_res_checksum              59214