1-(Benzoylmethyl)-4-(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
Sancak, Kemal; Çoruh, Ufuk; Ünver, Yasemin; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 61 (2005) o1785–o1787; doi:10.1107/S1600536805015084

data_2206069
_publ_section_title
1-(Benzoylmethyl)-4-(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1785
_journal_page_last               o1787
_journal_paper_doi               10.1107/S1600536805015084
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H18 N6 O2 S'
_chemical_formula_moiety         'C19 H18 N6 O2 S'
_chemical_formula_sum            'C19 H18 N6 O2 S'
_chemical_formula_weight         394.45
_chemical_name_systematic
;
1-(Benzoylmethyl)-4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-
1H-1,2,4-triazol-5(4H)-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8596(10)
_cell_length_b                   23.584(2)
_cell_length_c                   8.4499(8)
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      1.978
_cell_volume                     1964.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PARST (Nardelli, 1995), PLATON (Spek, 1997) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.978
_diffrn_measured_fraction_theta_max 1.978
_diffrn_measurement_device_type  'Bruker 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11257
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.482
_refine_ls_abs_structure_details 'Flack (1983), 1821 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1325P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                2374
_reflns_number_total             4305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6084.cif
_cod_data_source_block           I
_cod_database_code               2206069
_cod_database_fobs_code          2206069