4-(2-Methoxyphenyl)-3-(3,4,5-trimethoxyphenethyl)-2<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Ghulam Qadeer; Nasim Hasan Rama; Javeed Akhtar; Mohammad Azad Malik; Madeleine Helliwell; Acta Crystallographica Section E 64 (2008) o284–o284; doi:10.1107/S1600536807066433

data_2217126
_publ_section_title
4-(2-Methoxyphenyl)-3-(3,4,5-trimethoxyphenethyl)-2<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           HK2411
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o284
_journal_page_last               o284
_journal_paper_doi               10.1107/S1600536807066433
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H23 N3 O4 S'
_chemical_formula_moiety         'C20 H23 N3 O4 S'
_chemical_formula_sum            'C20 H23 N3 O4 S'
_chemical_formula_weight         401.47
_chemical_melting_point          491.0(10)
_chemical_name_systematic
;
4-(2-Methoxyphenyl)-3-(3,4,5-trimethoxyphenethyl)-2<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           SHELXL97
_cell_angle_alpha                91.7330(10)
_cell_angle_beta                 92.9550(10)
_cell_angle_gamma                104.0750(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6368(6)
_cell_length_b                   10.5422(7)
_cell_length_c                   11.6944(8)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.44
_cell_volume                     1030.44(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8266
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_correction_T_min  0.9259
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0399P)^2^+0.3128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3689
_reflns_number_total             4149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2411.cif
_cod_data_source_block           I
_cod_database_code               2217126
_cod_database_fobs_code          2217126