4-(4-Chlorophenyl)-3-(3-methoxyphenethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Muhammad Hanif; Ghulam Qadeer; Nasim Hasan Rama; Sauli Vuoti; Juho Autio; Acta Crystallographica Section E 63 (2007) o4507–o4507; doi:10.1107/S1600536807053329

data_2216546
_publ_section_title
4-(4-Chlorophenyl)-3-(3-methoxyphenethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           HK2353
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4507
_journal_page_last               o4507
_journal_paper_doi               10.1107/S1600536807053329
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H16 Cl N3 O S'
_chemical_formula_moiety         'C17 H16 Cl N3 O S'
_chemical_formula_sum            'C17 H16 Cl N3 O S'
_chemical_formula_weight         345.84
_chemical_melting_point          461.0(10)
_chemical_name_systematic
;
4-(4-Chlorophenyl)-3-(3-methoxyphenethyl)-1H-1,2,4-triazole-5(4H)-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                67.070(2)
_cell_angle_beta                 77.421(2)
_cell_angle_gamma                72.948(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1697(3)
_cell_length_b                   11.1376(4)
_cell_length_c                   11.7574(5)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     820.93(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15238
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.9116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0467P)^2^+0.5947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2725
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2353.cif
_cod_data_source_block           I
_cod_database_code               2216546
_cod_database_fobs_code          2216546