2-(2,4-Dichlorophenyl)-5-methyl-4-(2-nitrophenylsulfonyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
Lei Wang; Bao-Lei Wang; Zheng-Ming Li; Hai-Bin Song; Acta Crystallographica Section E 62 (2006) o935–o937; doi:10.1107/S1600536806002777

data_2208354
_publ_section_title
2-(2,4-Dichlorophenyl)-5-methyl-4-(2-nitrophenylsulfonyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
_journal_coeditor_code           HK6078
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o935
_journal_page_last               o937
_journal_paper_doi               10.1107/S1600536806002777
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H10 Cl2 N4 O5 S'
_chemical_formula_moiety         'C15 H10 Cl2 N4 O5 S'
_chemical_formula_sum            'C15 H10 Cl2 N4 O5 S'
_chemical_formula_weight         429.23
_chemical_name_systematic
;
2-(2,4-Dichlorophenyl)-5-methyl-4-(2-nitrophenylsulfonyl)-2H-1,2,4-
triazol-3(4H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.155(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.192(2)
_cell_length_b                   12.648(3)
_cell_length_c                   16.975(4)
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.31
_cell_volume                     1756.2(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 1000 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9780
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.900000
_exptl_absorpt_correction_T_min  0.860011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.565
_refine_ls_extinction_coef       0.0235(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0455P)^2^+0.9596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2747
_reflns_number_total             3654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6078.cif
_cod_data_source_block           I
_cod_original_cell_volume        1756.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208354
_cod_database_fobs_code          2208354