(<i>E</i>)-4,4'-(But-2-ene-1,4-diyldioxy)bis(3-methoxybenzaldehyde)
Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Er, Mustafa; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 63 (2007) o2452–o2452; doi:10.1107/S1600536807018181

data_2213408
_publ_section_title
;
 (<i>E</i>)-4,4'-(But-2-ene-1,4-diyldioxy)bis(3-methoxybenzaldehyde)
;
_journal_coeditor_code           HK2231
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2452
_journal_page_last               o2452
_journal_paper_doi               10.1107/S1600536807018181
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H20 O6'
_chemical_formula_moiety         'C20 H20 O6'
_chemical_formula_sum            'C20 H20 O6'
_chemical_formula_weight         356.36
_chemical_name_systematic
;
(E)-4,4'-(But-2-ene-1,4-diyldioxy)bis(3-methoxybenzaldehyde)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.212(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0639(9)
_cell_length_b                   15.617(3)
_cell_length_c                   13.735(3)
_cell_measurement_reflns_used    836
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.98
_cell_volume                     871.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker 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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                836
_reflns_number_total             1368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2231.cif
_cod_data_source_block           I
_cod_original_cell_volume        871.0(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213408
_cod_database_fobs_code          2213408