#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/04/2230426.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230426
loop_
_publ_author_name
'Zhang, Tao'
'Wang, Wenjing'
'Xu, Jiao'
'Ni, Liwei'
'Zhang, Xing'
_publ_section_title
;
 3,4-Bis[4-(4-methoxyphenoxy)phenyl]-2,5-dihydrofuran-2,5-dione
;
_journal_coeditor_code           NC2225
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1288
_journal_paper_doi               10.1107/S1600536811015509
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H22 O7'
_chemical_formula_moiety         'C30 H22 O7'
_chemical_formula_sum            'C30 H22 O7'
_chemical_formula_weight         494.48
_chemical_name_systematic
;
3,4-Bis[4-(4-methoxyphenoxy)phenyl]-2,5-dihydrofuran-2,5-dione
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.981(5)
_cell_length_b                   15.291(5)
_cell_length_c                   18.665(5)
_cell_measurement_reflns_used    3771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.40
_cell_volume                     4846(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21827
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.00128(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0440
_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/[σ²(Fo²)+(0.0375P)²+2.1727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                2555
_reflns_number_total             4522
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2225.cif
_cod_data_source_block           I
_cod_database_code               2230426
_cod_database_fobs_code          2230426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.10558(15) 0.4872(2) 0.51111(18) 0.0764(10) Uani d . 1 1 . .
H H1A 0.1019 0.4253 0.5193 0.115 Uiso calc R 1 1 . .
H H1B 0.0635 0.5054 0.4801 0.115 Uiso calc R 1 1 . .
H H1C 0.1016 0.5176 0.5560 0.115 Uiso calc R 1 1 . .
C C2 0.24659(15) 0.49232(17) 0.51718(14) 0.0418(6) Uani d . 1 1 . .
C C3 0.24878(16) 0.45835(19) 0.58530(16) 0.0568(8) Uani d . 1 1 . .
H H3 0.2023 0.4422 0.6080 0.068 Uiso calc R 1 1 . .
C C4 0.32052(17) 0.44811(19) 0.62036(16) 0.0581(8) Uani d . 1 1 . .
H H4 0.3221 0.4260 0.6668 0.070 Uiso calc R 1 1 . .
C C5 0.31599(14) 0.51489(18) 0.48274(15) 0.0484(7) Uani d . 1 1 . .
H H5 0.3145 0.5374 0.4365 0.058 Uiso calc R 1 1 . .
C C6 0.38727(15) 0.50396(18) 0.51708(16) 0.0526(7) Uani d . 1 1 . .
H H6 0.4339 0.5188 0.4939 0.063 Uiso calc R 1 1 . .
C C7 0.38916(15) 0.47097(17) 0.58578(16) 0.0481(7) Uani d . 1 1 . .
C C8 0.49774(15) 0.38500(17) 0.62627(14) 0.0428(6) Uani d . 1 1 . .
C C9 0.47156(15) 0.31190(18) 0.59006(15) 0.0490(7) Uani d . 1 1 . .
H H9 0.4278 0.3154 0.5602 0.059 Uiso calc R 1 1 . .
C C10 0.51081(14) 0.23335(17) 0.59853(14) 0.0458(7) Uani d . 1 1 . .
H H10 0.4924 0.1840 0.5747 0.055 Uiso calc R 1 1 . .
C C11 0.56429(15) 0.37990(17) 0.66916(14) 0.0475(7) Uani d . 1 1 . .
H H11 0.5822 0.4294 0.6931 0.057 Uiso calc R 1 1 . .
C C12 0.60384(15) 0.30188(17) 0.67634(14) 0.0467(7) Uani d . 1 1 . .
H H12 0.6489 0.2993 0.7046 0.056 Uiso calc R 1 1 . .
C C13 0.57726(14) 0.22642(16) 0.64184(13) 0.0390(6) Uani d . 1 1 . .
C C14 0.61543(14) 0.14103(16) 0.65403(13) 0.0405(6) Uani d . 1 1 . .
C C15 0.56624(16) 0.06282(18) 0.66906(14) 0.0481(7) Uani d . 1 1 . .
C C16 0.69217(15) 0.11614(16) 0.65787(13) 0.0410(6) Uani d . 1 1 . .
C C17 0.69275(17) 0.02296(18) 0.68064(14) 0.0481(7) Uani d . 1 1 . .
C C18 0.76504(14) 0.16345(16) 0.64095(13) 0.0396(6) Uani d . 1 1 . .
C C19 0.76455(15) 0.23214(19) 0.59134(15) 0.0529(8) Uani d . 1 1 . .
H H19 0.7175 0.2476 0.5693 0.063 Uiso calc R 1 1 . .
C C20 0.83223(15) 0.27741(19) 0.57450(16) 0.0560(8) Uani d . 1 1 . .
H H20 0.8305 0.3229 0.5415 0.067 Uiso calc R 1 1 . .
C C21 0.83686(15) 0.14187(18) 0.67179(15) 0.0476(7) Uani d . 1 1 . .
H H21 0.8391 0.0961 0.7045 0.057 Uiso calc R 1 1 . .
C C22 0.90562(15) 0.18697(18) 0.65504(15) 0.0506(7) Uani d . 1 1 . .
H H22 0.9531 0.1712 0.6763 0.061 Uiso calc R 1 1 . .
C C23 0.90295(15) 0.25499(17) 0.60682(15) 0.0478(7) Uani d . 1 1 . .
C C24 1.04147(15) 0.28383(19) 0.61559(16) 0.0504(7) Uani d . 1 1 . .
C C25 1.08571(16) 0.2206(2) 0.58285(17) 0.0602(8) Uani d . 1 1 . .
H H25 1.0652 0.1894 0.5444 0.072 Uiso calc R 1 1 . .
C C26 1.16158(16) 0.20305(19) 0.60732(15) 0.0543(8) Uani d . 1 1 . .
H H26 1.1917 0.1597 0.5855 0.065 Uiso calc R 1 1 . .
C C27 1.07113(17) 0.33074(19) 0.67234(16) 0.0541(8) Uani d . 1 1 . .
H H27 1.0408 0.3739 0.6940 0.065 Uiso calc R 1 1 . .
C C28 1.14612(17) 0.31356(18) 0.69705(15) 0.0529(7) Uani d . 1 1 . .
H H28 1.1660 0.3445 0.7359 0.063 Uiso calc R 1 1 . .
C C29 1.19195(15) 0.25009(17) 0.66392(14) 0.0444(7) Uani d . 1 1 . .
C C30 1.31494(17) 0.1746(2) 0.65874(17) 0.0721(10) Uani d . 1 1 . .
H H30A 1.2911 0.1181 0.6644 0.108 Uiso calc R 1 1 . .
H H30B 1.3657 0.1747 0.6814 0.108 Uiso calc R 1 1 . .
H H30C 1.3209 0.1873 0.6087 0.108 Uiso calc R 1 1 . .
O O1 0.17880(9) 0.50672(13) 0.47858(10) 0.0559(5) Uani d . 1 1 . .
O O2 0.46165(10) 0.46629(12) 0.62226(11) 0.0620(6) Uani d . 1 1 . .
O O3 0.49621(12) 0.05362(13) 0.66781(11) 0.0656(6) Uani d . 1 1 . .
O O4 0.61543(11) -0.00682(12) 0.68610(10) 0.0557(5) Uani d . 1 1 . .
O O5 0.74626(11) -0.02544(13) 0.69449(11) 0.0614(6) Uani d . 1 1 . .
O O6 0.96703(10) 0.30546(13) 0.58722(12) 0.0648(6) Uani d . 1 1 . .
O O7 1.26653(10) 0.23887(13) 0.69087(10) 0.0587(6) Uani d . 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 O1 . . 124.6(2) ?
C3 C2 C5 . . 120.0(2) ?
O1 C2 C5 . . 115.4(2) ?
C2 C3 C4 . . 120.1(3) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C7 C4 C3 . . 119.5(3) ?
C7 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C6 C5 C2 . . 120.0(3) ?
C6 C5 H5 . . 120.0 ?
C2 C5 H5 . . 120.0 ?
C7 C6 C5 . . 119.8(3) ?
C7 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C4 C7 C6 . . 120.6(3) ?
C4 C7 O2 . . 120.0(3) ?
C6 C7 O2 . . 119.3(2) ?
C9 C8 C11 . . 120.0(2) ?
C9 C8 O2 . . 123.8(2) ?
C11 C8 O2 . . 116.2(2) ?
C8 C9 C10 . . 119.5(2) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C9 C10 C13 . . 121.5(2) ?
C9 C10 H10 . . 119.2 ?
C13 C10 H10 . . 119.2 ?
C12 C11 C8 . . 120.2(2) ?
C12 C11 H11 . . 119.9 ?
C8 C11 H11 . . 119.9 ?
C11 C12 C13 . . 120.9(2) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C10 C13 C12 . . 117.8(2) ?
C10 C13 C14 . . 120.9(2) ?
C12 C13 C14 . . 121.2(2) ?
C16 C14 C13 . . 132.6(2) ?
C16 C14 C15 . . 107.7(2) ?
C13 C14 C15 . . 119.6(2) ?
O3 C15 O4 . . 120.7(3) ?
O3 C15 C14 . . 130.5(3) ?
O4 C15 C14 . . 108.8(2) ?
C14 C16 C18 . . 131.2(2) ?
C14 C16 C17 . . 106.8(2) ?
C18 C16 C17 . . 121.9(2) ?
O5 C17 O4 . . 119.7(2) ?
O5 C17 C16 . . 131.1(3) ?
O4 C17 C16 . . 109.1(2) ?
C21 C18 C19 . . 117.2(2) ?
C21 C18 C16 . . 122.3(2) ?
C19 C18 C16 . . 120.5(2) ?
C20 C19 C18 . . 121.5(2) ?
C20 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
C19 C20 C23 . . 119.9(3) ?
C19 C20 H20 . . 120.0 ?
C23 C20 H20 . . 120.0 ?
C18 C21 C22 . . 121.7(2) ?
C18 C21 H21 . . 119.1 ?
C22 C21 H21 . . 119.1 ?
C23 C22 C21 . . 119.6(2) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 O6 . . 124.7(2) ?
C22 C23 C20 . . 120.0(3) ?
O6 C23 C20 . . 115.4(2) ?
C25 C24 C27 . . 120.8(3) ?
C25 C24 O6 . . 119.4(3) ?
C27 C24 O6 . . 119.7(3) ?
C24 C25 C26 . . 119.8(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C29 C26 C25 . . 119.8(3) ?
C29 C26 H26 . . 120.1 ?
C25 C26 H26 . . 120.1 ?
C24 C27 C28 . . 119.8(3) ?
C24 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C27 C28 C29 . . 120.1(3) ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
O7 C29 C26 . . 124.1(2) ?
O7 C29 C28 . . 116.2(2) ?
C26 C29 C28 . . 119.7(3) ?
O7 C30 H30A . . 109.5 ?
O7 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
O7 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C2 O1 C1 . . 118.5(2) ?
C8 O2 C7 . . 117.2(2) ?
C15 O4 C17 . . 107.4(2) ?
C23 O6 C24 . . 118.4(2) ?
C29 O7 C30 . . 117.9(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.416(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.374(4) ?
C2 O1 . 1.376(3) ?
C2 C5 . 1.386(3) ?
C3 C4 . 1.392(4) ?
C3 H3 . 0.9300 ?
C4 C7 . 1.377(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.380(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.378(4) ?
C6 H6 . 0.9300 ?
C7 O2 . 1.408(3) ?
C8 C9 . 1.380(4) ?
C8 C11 . 1.387(3) ?
C8 O2 . 1.388(3) ?
C9 C10 . 1.383(3) ?
C9 H9 . 0.9300 ?
C10 C13 . 1.392(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.376(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.396(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.475(3) ?
C14 C16 . 1.360(3) ?
C14 C15 . 1.486(4) ?
C15 O3 . 1.198(3) ?
C15 O4 . 1.390(3) ?
C16 C18 . 1.468(3) ?
C16 C17 . 1.487(4) ?
C17 O5 . 1.200(3) ?
C17 O4 . 1.393(3) ?
C18 C21 . 1.388(3) ?
C18 C19 . 1.400(3) ?
C19 C20 . 1.378(4) ?
C19 H19 . 0.9300 ?
C20 C23 . 1.387(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.392(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.376(4) ?
C22 H22 . 0.9300 ?
C23 O6 . 1.383(3) ?
C24 C25 . 1.369(4) ?
C24 C27 . 1.375(4) ?
C24 O6 . 1.410(3) ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.9300 ?
C26 C29 . 1.378(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.380(4) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.389(4) ?
C28 H28 . 0.9300 ?
C29 O7 . 1.373(3) ?
C30 O7 . 1.415(3) ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656722
