3-(2-Benzamidophenyl)-4-(4-hydroxyphenyl)-5-methyl-4<i>H</i>-1,2,4-triazol-1-ium chloride
Arfan, Mohammad; Tahir, M. Nawaz; Khan, Rasool; Iqbal, Mohammad S.; Acta Crystallographica Section E 64 (2008) o1505–; doi:10.1107/S160053680802148X

data_2219042
_publ_section_title
;3-(2-Benzamidophenyl)-4-(4-hydroxyphenyl)-5-methyl-4<i>H</i>-1,2,4-triazol-1-ium
 chloride
;
_journal_coeditor_code           HK2490
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1505
_journal_paper_doi               10.1107/S160053680802148X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H19 N4 O2 +, Cl -'
_chemical_formula_moiety         'C22 H19 N4 O2 +, Cl -'
_chemical_formula_sum            'C22 H19 Cl N4 O2'
_chemical_formula_weight         406.86
_chemical_name_systematic
;
3-(2-Benzamidophenyl)-4-(4-hydroxyphenyl)-5-methyl-4<i>H</i>-1,2,4-
triazol-1-ium chloride
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1336(15)
_cell_length_b                   9.8967(9)
_cell_length_c                   12.1910(10)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.06
_cell_volume                     2067.2(3)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13329
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack (1983) with no Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0606P)^2^+0.2556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2480
_reflns_number_total             2809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2490.cif
_cod_data_source_block           I
_cod_database_code               2219042
_cod_database_fobs_code          2219042