5-(4-Methoxyphenyl)-3-(4-nitrobenzylsulfanyl)-4,5-dihydro-3<i>H</i>-1,2,4-triazole
Ghulam Qadeer; Nasim Hasan Rama; Muhammad Zareef; Xin-Hua Li; Acta Crystallographica Section E 63 (2007) o88–o89; doi:10.1107/S1600536806051543

data_2211853
_publ_section_title
5-(4-Methoxyphenyl)-3-(4-nitrobenzylsulfanyl)-4,5-dihydro-3<i>H</i>-1,2,4-triazole
_journal_coeditor_code           HK2168
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o88
_journal_page_last               o89
_journal_paper_doi               10.1107/S1600536806051543
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H14 N4 O3 S'
_chemical_formula_moiety         'C16 H14 N4 O3 S'
_chemical_formula_sum            'C16 H14 N4 O3 S'
_chemical_formula_weight         342.38
_chemical_melting_point          432.0(10)
_chemical_name_systematic
;
5-(4-Methoxyphenyl)-3-(4-nitrobenzylsulfanyl)-4,5-dihydro-3H-1,2,4-triazole
;
_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                93.926(4)
_cell_angle_beta                 91.031(4)
_cell_angle_gamma                108.050(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0207(17)
_cell_length_b                   8.1947(18)
_cell_length_c                   12.536(3)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.69
_cell_volume                     780.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick,1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick,1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4154
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0916
_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^)+(0.0894P)^2^+1.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                2355
_reflns_number_total             2740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2168.cif
_cod_data_source_block           I
_cod_database_code               2211853
_cod_database_fobs_code          2211853