1-Acetonyl-4-(2,5-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
Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Demirkan, Esra; Acta Crystallographica Section E 63 (2007) o3443–o3443; doi:10.1107/S160053680703231X

data_2214760
_publ_section_title
1-Acetonyl-4-(2,5-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_coeditor_code           IS2184
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3443
_journal_page_last               o3443
_journal_paper_doi               10.1107/S160053680703231X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H16 N6 O2 S'
_chemical_formula_moiety         'C14 H16 N6 O2 S'
_chemical_formula_sum            'C14 H16 N6 O2 S'
_chemical_formula_weight         332.39
_chemical_name_systematic
;
1-acetonyl-4-(2,5-dimethyl-4H-\
1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5(4H)-one
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.696(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1928(16)
_cell_length_b                   9.6058(6)
_cell_length_c                   8.3020(7)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.35
_cell_volume                     1618.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  '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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9238
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.177
_refine_ls_abs_structure_details 'Flack (1983), 1644 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_coef       0.015(3)
_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   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0678P)^2^+0.126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                3185
_reflns_number_total             3357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2214760
_cod_database_fobs_code          2214760