(<i>E</i>)-2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzaldehyde 2,4-dinitrophenylhydrazone
Diao, Chun-Hua; Chen, Xin; Acta Crystallographica Section E 62 (2006) o4896–o4898; doi:10.1107/S1600536806040463

data_2211073
_publ_section_title
;
 (<i>E</i>)-2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzaldehyde
 2,4-dinitrophenylhydrazone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4896
_journal_page_last               o4898
_journal_paper_doi               10.1107/S1600536806040463
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H18 N6 O11'
_chemical_formula_moiety         'C22 H18 N6 O11'
_chemical_formula_sum            'C22 H18 N6 O11'
_chemical_formula_weight         542.42
_chemical_name_systematic
;
(<i>E</i>)-1-{2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzylidene}
-2-(2,4-dinitrophenyl)hydrazone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.912(4)
_cell_angle_beta                 76.697(4)
_cell_angle_gamma                85.640(4)
_cell_formula_units_Z            2
_cell_length_a                   9.447(2)
_cell_length_b                   10.286(2)
_cell_length_c                   13.357(3)
_cell_measurement_reflns_used    1726
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.19
_cell_volume                     1178.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6005
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.2642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2390
_reflns_number_total             4130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2081.cif
_cod_data_source_block           I
_cod_database_code               2211073
_cod_database_fobs_code          2211073