Crystal structure and molecular docking study of diethyl 2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate
Daoui, Said; Kansiz, Sevgi; Aktas, Feyzi Alkim; Dege, Necmi; Saif, Eiad; Benchat, Noureddine; Karrouchi, Khalid; Acta Crystallographica Section E 78 (2022) 88–91; doi:10.1107/S205698902101344X

data_2243963
_publ_section_title
;
 Crystal structure and molecular docking study of diethyl
 2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate
;
_journal_coeditor_code           ZN2012
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              88
_journal_page_last               91
_journal_paper_doi               10.1107/S205698902101344X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C22 H24 N2 O6'
_chemical_formula_moiety         'C22 H24 N2 O6'
_chemical_formula_sum            'C22 H24 N2 O6'
_chemical_formula_weight         412.43
_chemical_name_systematic
;Diethyl
2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1864(4)
_cell_length_b                   9.2061(5)
_cell_length_c                   27.7903(18)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.21
_cell_volume                     2094.4(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2017/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11156
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.331
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.671
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   -1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                2453
_reflns_number_total             4091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2012sup1.cif
_cod_data_source_block           I
_cod_database_code               2243963
_shelx_hkl_checksum              58006
_shelx_res_checksum              3978
_cod_database_fobs_code 2243963