2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-chlorobenzoyl)ethyl 2,4-dichlorobenzoate
Zeng, Wu-Lan; Sun, Xiao-Zheng; Wang, Hui-Qin; Acta Crystallographica Section E 63 (2007) o3218–o3218; doi:10.1107/S160053680702870X

data_2214033
_publ_section_title
;
 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-chlorobenzoyl)ethyl
 2,4-dichlorobenzoate
;
_journal_coeditor_code           AT2324
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3218
_journal_page_last               o3218
_journal_paper_doi               10.1107/S160053680702870X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H13 Cl3 N3 O3'
_chemical_formula_moiety         'C22 H13 Cl3 N3 O3'
_chemical_formula_sum            'C22 H13 Cl3 N3 O3'
_chemical_formula_weight         473.70
_chemical_name_systematic
;
2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-chlorobenzoyl)ethyl 2,4-dichlorobenzoate
;
_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
_cell_angle_beta                 92.0960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9182(2)
_cell_length_b                   19.6123(3)
_cell_length_c                   10.0124(2)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.90
_cell_volume                     2142.53(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27918
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.462
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0691P)^2^+1.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3192
_reflns_number_total             4212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2324.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214033
_cod_database_fobs_code          2214033