2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzaldehyde
Diao, Chun-Hua; Yu, Ming; Acta Crystallographica Section E 62 (2006) o5404–o5405; doi:10.1107/S1600536806045739

data_2211251
_publ_section_title
;
 2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzaldehyde
;
_journal_coeditor_code           AT2142
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5404
_journal_page_last               o5405
_journal_paper_doi               10.1107/S1600536806045739
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H14 N2 O8'
_chemical_formula_moiety         'C16 H14 N2 O8'
_chemical_formula_sum            'C16 H14 N2 O8'
_chemical_formula_weight         362.29
_chemical_name_systematic
;
2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.990(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.192(2)
_cell_length_b                   8.4397(16)
_cell_length_c                   14.673(3)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.79
_cell_volume                     1627.4(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8940
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                2001
_reflns_number_total             3339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2142.cif
_cod_data_source_block           I
_cod_original_cell_volume        1627.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211251
_cod_database_fobs_code          2211251