Crystal structure of ethyl 2-(2-{(1<i>E</i>)-[(<i>E</i>)-2-(2-hydroxybenzylidene)hydrazin-1-ylidene]methyl}phenoxy)acetate
Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Ahmed, Eman A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o70–o71; doi:10.1107/S2056989014027273

data_2240363
_publ_section_title
;
 Crystal structure of ethyl
 2-(2-{(1<i>E</i>)-[(<i>E</i>)-2-(2-hydroxybenzylidene)hydrazin-1-ylidene]methyl}phenoxy)acetate
;
_journal_coeditor_code           XU5832
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o70
_journal_page_last               o71
_journal_paper_doi               10.1107/S2056989014027273
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H18 N2 O4'
_chemical_formula_moiety         'C18 H18 N2 O4'
_chemical_formula_sum            'C18 H18 N2 O4'
_chemical_formula_weight         326.34
_chemical_name_systematic
'Ethyl 2-(2-{(1<i>E</i>)-[(<i>E</i>)-2-(2-hydroxybenzylidene)hydrazin-1-ylidene]methyl}phenoxy)acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.3570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6846(4)
_cell_length_b                   4.86450(10)
_cell_length_c                   19.2235(4)
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4576
_cell_measurement_theta_min      4.0533
_cell_volume                     1578.43(6)
_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> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_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  0.0314
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11331
_diffrn_reflns_theta_full        71.000
_diffrn_reflns_theta_max         72.451
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.211
_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     218
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0535P)^2^+0.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2538
_reflns_number_total             3063
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5832sup1.cif
_cod_data_source_block           I
_cod_database_code               2240363
_cod_database_fobs_code          2240363
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.951
_shelx_hkl_checksum              84028
_shelx_res_checksum              79102
_shelxl_version_number           2014/6