{4-[(2,4-Dichlorobenzoyloxy)methyl]-1-phenyl-1<i>H</i>-1,2,3-triazol-5-yl}methyl 2,4-dichlorobenzoate
Ismatov, Dilmurot; Azizov, Umarkhon; Talipov, Samat; Ashurov, Jamshid; Acta Crystallographica Section E 67 (2011) o2590–; doi:10.1107/S1600536811035550

data_2231936
_publ_section_title
;
 {4-[(2,4-Dichlorobenzoyloxy)methyl]-1-phenyl-1<i>H</i>-1,2,3-triazol-5-yl}methyl
 2,4-dichlorobenzoate
;
_journal_coeditor_code           IS2762
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2590
_journal_paper_doi               10.1107/S1600536811035550
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H15 Cl4 N3 O4'
_chemical_formula_moiety         'C24 H15 Cl4 N3 O4'
_chemical_formula_sum            'C24 H15 Cl4 N3 O4'
_chemical_formula_weight         551.19
_chemical_name_common            dichlatazol
_chemical_name_systematic
;
{4-[(2,4-Dichlorobenzoyloxy)methyl]-1-phenyl-1<i>H</i>-
1,2,3-triazol-5-yl}methyl 2,4-dichlorobenzoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 104.010(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.908(5)
_cell_length_b                   19.567(5)
_cell_length_c                   13.908(5)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0328
_cell_measurement_theta_min      3.2718
_cell_volume                     2352.1(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20081
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.98
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.329
_refine_ls_extinction_coef       0.00144(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0642P)^2^+0.6051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                3370
_reflns_number_total             4196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2762.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231936
_cod_database_fobs_code          2231936