5-(4-Chlorophenyl)-4-(4-methoxyphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
Liu, Zhao-Di; Zhang, Shu-Ping; Wei, Ying; Shao, Si-Chang; Acta Crystallographica Section E 63 (2007) o4634–o4634; doi:10.1107/S160053680705547X

data_2216363
_publ_section_title
5-(4-Chlorophenyl)-4-(4-methoxyphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
_journal_coeditor_code           CI2502
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4634
_journal_page_last               o4634
_journal_paper_doi               10.1107/S160053680705547X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H15 Cl N4 O'
_chemical_formula_moiety         'C20 H15 Cl N4 O'
_chemical_formula_sum            'C20 H15 Cl N4 O'
_chemical_formula_weight         362.81
_chemical_name_systematic
;
5-(4-Chlorophenyl)-4-(4-methoxyphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.415(5)
_cell_angle_beta                 73.417(6)
_cell_angle_gamma                69.768(6)
_cell_formula_units_Z            2
_cell_length_a                   9.808(4)
_cell_length_b                   10.083(4)
_cell_length_c                   10.274(4)
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      4.2
_cell_volume                     881.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6776
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                2757
_reflns_number_total             3411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2502.cif
_cod_data_source_block           I
_cod_database_code               2216363
_cod_database_fobs_code          2216363