2-(2,4-Dichlorophenoxy)-<i>N</i>'-[2-(2,4-dichlorophenoxy)acetyl]acetohydrazide
El-Hiti, Gamal A; Abdel-Wahab, Bakr F.; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 6 (2021) x210318–; doi:10.1107/S2414314621003187

data_1561634
_publ_section_title
;
 2-(2,4-Dichlorophenoxy)-<i>N</i>'-[2-(2,4-dichlorophenoxy)acetyl]acetohydrazide
;
_journal_coeditor_code           HB4380
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x210318
_journal_paper_doi               10.1107/S2414314621003187
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C16 H12 Cl4 N2 O4'
_chemical_formula_moiety         'C16 H12 Cl4 N2 O4'
_chemical_formula_sum            'C16 H12 Cl4 N2 O4'
_chemical_formula_weight         438.08
_chemical_name_systematic
;
2-(2,4-Dichlorophenoxy)-<i>N</i>'-[2-(2,4-dichlorophenoxy)acetyl]acetohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 100.842(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7398(4)
_cell_length_b                   4.6540(2)
_cell_length_c                   20.1866(9)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9170
_cell_measurement_theta_min      4.5890
_cell_volume                     898.71(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al,
2020)
;
_computing_publication_material
;
<i>CHEMDRAW Ultra</i> (Cambridge Soft, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5415
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.173
_diffrn_reflns_theta_min         4.460
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.224
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.4345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                1504
_reflns_number_total             1797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4380sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561634
_cod_database_fobs_code          1561634
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              65406
_shelx_res_checksum              85406