Crystal structure of ethyl 2-[2-((1<i>E</i>)-{(1<i>E</i>)-2-[2-(2-ethoxy-2-oxoethoxy)benzylidene]hydrazin-1-ylidene}methyl)phenoxy]acetate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Eman A.; Omran, Omran A.; Acta Crystallographica Section E 71 (2015) o16–; doi:10.1107/S2056989014025584

data_2240286
_publ_section_title
;
 Crystal structure of ethyl
 2-[2-((1<i>E</i>)-{(1<i>E</i>)-2-[2-(2-ethoxy-2-oxoethoxy)benzylidene]hydrazin-1-ylidene}methyl)phenoxy]acetate
;
_journal_coeditor_code           HB7321
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o16
_journal_paper_doi               10.1107/S2056989014025584
_journal_volume                  71
_journal_year                    2015
_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
'Ethyl 2-[2-((1<i>E</i>)-{(1<i>E</i>)-2-[2-(2-ethoxy-2-oxoethoxy)benzylidene]hydrazin-1-ylidene}methyl)phenoxy]acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.2260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2073(5)
_cell_length_b                   11.7758(3)
_cell_length_c                   9.9950(3)
_cell_measurement_reflns_used    7734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.33
_cell_measurement_theta_min      4.47
_cell_volume                     2139.59(10)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Bruker, 2014)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Bruker, 2014)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12339
_diffrn_reflns_theta_full        72.300
_diffrn_reflns_theta_max         72.326
_diffrn_reflns_theta_min         4.474
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0498P)^2^+0.7328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1801
_reflns_number_total             2124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7321sup1.cif
_cod_data_source_block           I
_cod_database_code               2240286
_cod_database_fobs_code          2240286
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              11326
_shelx_res_checksum              53760
_shelxl_version_number           2014/6