3-Phenyl-5-<i>p</i>-tolyl-4-(3,4,5-trimethoxybenzylamino)-4<i>H</i>-1,2,4-triazole
Şamil Işık; B. Can Olcay; Ayşen Ag̃ar; Selami Şaşmaz; Acta Crystallographica Section E 59 (2003) o1535–o1537; doi:10.1107/S1600536803017148

data_2202563
_publ_section_title
3-Phenyl-5-<i>p</i>-tolyl-4-(3,4,5-trimethoxybenzylamino)-4<i>H</i>-1,2,4-triazole
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1535
_journal_page_last               o1537
_journal_paper_doi               10.1107/S1600536803017148
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H25 N4 O3'
_chemical_formula_moiety         'C25 H25 N4 O3'
_chemical_formula_sum            'C25 H25 N4 O3'
_chemical_formula_weight         430.51
_chemical_name_systematic
;
3-Phenyl-5-p-tolyl-4-(3,4,5-trimethoxybenzylamino)-4H-1,2,4-triazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.336(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2141(9)
_cell_length_b                   9.8945(5)
_cell_length_c                   17.8861(12)
_cell_measurement_reflns_used    22255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      1.76
_cell_volume                     2319.4(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6461
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9282
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.013(2)
_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   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1262P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                2717
_reflns_number_total             6461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202563
_cod_database_fobs_code          2202563