Ethyl 1-benzyl-5-[2-(2,4-dichlorophenyl)-3-isopropylisoureido]-1<i>H</i>-1,2,3-triazole-4-carboxylate
Wang, Hong-Mei; Zeng, Xiao-Hua; Hu, Zong-Qiu; Li, Gui-Hua; Tian, Jia-Hua; Acta Crystallographica Section E 62 (2006) o5174–o5175; doi:10.1107/S1600536806043558

data_2211222
_publ_section_title
;Ethyl
 1-benzyl-5-[2-(2,4-dichlorophenyl)-3-isopropylisoureido]-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_journal_coeditor_code           WK2029
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5174
_journal_page_last               o5175
_journal_paper_doi               10.1107/S1600536806043558
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H23 Cl2 N5 O3'
_chemical_formula_moiety         'C22 H23 Cl2 N5 O3'
_chemical_formula_sum            'C22 H23 Cl2 N5 O3'
_chemical_formula_weight         476.35
_chemical_name_systematic
;
 1-Benzyl-5-[2-(2,3-dichloro-phenyl)-3-isopropyl-isoureido]
-1H-1,2,3-triazole-4-carboxylic acid ethyl ester
;
_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                 91.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1692(8)
_cell_length_b                   10.1164(9)
_cell_length_c                   25.360(2)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.22
_cell_measurement_theta_min      2.58
_cell_volume                     2351.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART ccd area detector'
_diffrn_measurement_method       '\f and \w '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.620
_refine_ls_extinction_coef       0.00050(10)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0651
_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^)+(0.1039P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                2418
_reflns_number_total             4092
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wk2029.cif
_cod_data_source_block           I
_cod_original_cell_volume        2351.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211222
_cod_database_fobs_code          2211222