4-[2-(4-Chlorophenyl)-3-methylbutanamido]-3-<i>p</i>-tolyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethylformamide solvate
Xue, Si-Jia; Chai, An; Cai, Zhi-Juan; Xiang, Chang-Sheng; Bian, Wang-Dong; Acta Crystallographica Section E 63 (2007) o2962–o2962; doi:10.1107/S1600536807023094

data_2213665
_publ_section_title
;4-[2-(4-Chlorophenyl)-3-methylbutanamido]-3-<i>p</i>-tolyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
 dimethylformamide solvate
;
_journal_coeditor_code           BG2045
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2962
_journal_page_last               o2962
_journal_paper_doi               10.1107/S1600536807023094
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H21 Cl N4 O S, C3 H7 N O'
_chemical_formula_moiety         'C20 H21 Cl N4 O S, C3 H7 N O'
_chemical_formula_sum            'C23 H28 Cl N5 O2 S'
_chemical_formula_weight         474.01
_chemical_name_systematic
;
4-[2-(4-Chlorophenyl)-3-methylbutanamido]-3-p-tolyl-1H-1,2,4-
triazole-5(4H)-thione dimethylformamide solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.963(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.235(4)
_cell_length_b                   26.654(12)
_cell_length_c                   9.581(4)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.531
_cell_measurement_theta_min      2.263
_cell_volume                     2607.5(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11679
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                2828
_reflns_number_total             5098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        2607.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213665
_cod_database_fobs_code          2213665