Ethyl 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-1-acetate (TF–<i>S</i>-pyridine-3-ester)
Yılmaz, Işıl; Arslan, Burcu; Kazak, Canan; Sancak, Kemal; Er, Mustafa; Acta Crystallographica Section E 62 (2006) o2778–o2780; doi:10.1107/S1600536806019325

data_2209369
_publ_section_title
;Ethyl
 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-1-acetate
 (TF--<i>S</i>-pyridine-3-ester)
;
_journal_coeditor_code           AC2024
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2778
_journal_page_last               o2780
_journal_paper_doi               10.1107/S1600536806019325
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 N5 O3 S'
_chemical_formula_moiety         'C17 H17 N5 O3 S'
_chemical_formula_sum            'C17 H17 N5 O3 S'
_chemical_formula_weight         371.42
_chemical_name_systematic
;
Ethyl 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thieylmethyl)-4,5-dihydro-
1H-1,2,4-triazole-1-acetate
;
_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                 90.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7932(16)
_cell_length_b                   11.326(3)
_cell_length_c                   33.233(16)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.90
_cell_volume                     1804.0(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (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_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1661
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24512
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                1546
_reflns_number_total             3548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209369
_cod_database_fobs_code          2209369