#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/38/2203869.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_2203869
loop_
_publ_author_name
'Kang, Sung Kwon'
'Park, Kwanghee Koh'
'Kim, Wan Cheol'
'Kim, Sun-Hyuk'
_publ_section_title
;
 2,6-Dimethyl-3,7-diphenylbenzo[1,2-b:4,5-b']difuran
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1195
_journal_page_last               o1197
_journal_paper_doi               10.1107/S160053680401400X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C24 H18 O2'
_chemical_formula_moiety         'C24 H18 O2'
_chemical_formula_sum            'C24 H18 O2'
_chemical_formula_weight         338.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                116.90(3)
_cell_angle_beta                 100.35(3)
_cell_angle_gamma                99.36(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6867(19)
_cell_length_b                   9.7435(19)
_cell_length_c                   10.723(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.81
_cell_measurement_theta_min      8.32
_cell_volume                     852.9(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled ω/2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3278
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1043P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                1234
_reflns_number_total             3080
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6359.cif
_cod_data_source_block           IV
_cod_original_cell_volume        852.8(4)
_cod_database_code               2203869
_cod_database_fobs_code          2203869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
O1 0.2211(4) 0.9354(5) 0.4659(4) 0.0431(12) Uani d . 1 O
C2 0.2780(7) 1.0695(7) 0.6039(7) 0.0402(17) Uani d . 1 C
C3 0.2073(6) 1.0576(7) 0.6992(6) 0.0351(15) Uani d . 1 C
C4 -0.0119(6) 0.8236(7) 0.6494(6) 0.0352(15) Uani d . 1 C
H4 -0.0264 0.8663 0.7415 0.042 Uiso calc R 1 H
O5 -0.2075(4) 0.5783(5) 0.5433(4) 0.0399(12) Uani d . 1 O
C6 -0.2624(7) 0.4441(7) 0.4069(7) 0.0380(16) Uani d . 1 C
C7 -0.1917(6) 0.4533(7) 0.3132(6) 0.0317(14) Uani d . 1 C
C8 0.0274(6) 0.6888(7) 0.3605(6) 0.0373(16) Uani d . 1 C
H8 0.0408 0.6478 0.268 0.045 Uiso calc R 1 H
C9 0.1100(7) 0.8343(7) 0.4744(7) 0.0384(16) Uani d . 1 C
C10 0.0970(6) 0.9051(7) 0.6174(6) 0.0345(16) Uani d . 1 C
C11 -0.0949(6) 0.6777(7) 0.5365(6) 0.0305(14) Uani d . 1 C
C12 -0.0795(6) 0.6055(7) 0.3933(6) 0.0343(16) Uani d . 1 C
C13 0.4006(7) 1.1912(8) 0.6142(7) 0.0518(19) Uani d . 1 C
H13A 0.4185 1.1547 0.5207 0.078 Uiso calc R 1 H
H13B 0.4868 1.207 0.6849 0.078 Uiso calc R 1 H
H13C 0.3756 1.2905 0.6437 0.078 Uiso calc R 1 H
C14 0.2379(6) 1.1751(7) 0.8545(6) 0.0322(15) Uani d . 1 C
C15 0.2687(7) 1.3386(7) 0.9044(7) 0.0420(16) Uani d . 1 C
H15 0.2719 1.3755 0.8384 0.05 Uiso calc R 1 H
C16 0.2945(8) 1.4467(8) 1.0497(7) 0.0540(19) Uani d . 1 C
H16 0.3155 1.5556 1.0807 0.065 Uiso calc R 1 H
C17 0.2898(7) 1.3956(7) 1.1511(7) 0.0436(17) Uani d . 1 C
H17 0.3064 1.4689 1.2492 0.052 Uiso calc R 1 H
C18 0.2599(6) 1.2336(7) 1.1026(6) 0.0426(16) Uani d . 1 C
H18 0.2565 1.1973 1.1689 0.051 Uiso calc R 1 H
C19 0.2348(6) 1.1244(7) 0.9569(6) 0.0377(15) Uani d . 1 C
H19 0.2156 1.0157 0.9266 0.045 Uiso calc R 1 H
C20 -0.3838(7) 0.3191(8) 0.3946(7) 0.0509(19) Uani d . 1 C
H20A -0.4061 0.3561 0.4861 0.076 Uiso calc R 1 H
H20B -0.3549 0.2225 0.3699 0.076 Uiso calc R 1 H
H20C -0.4687 0.2981 0.3198 0.076 Uiso calc R 1 H
C21 -0.2221(6) 0.3349(7) 0.1567(6) 0.0307(14) Uani d . 1 C
C22 -0.3622(7) 0.2495(7) 0.0666(6) 0.0403(15) Uani d . 1 C
H22 -0.4408 0.2649 0.1051 0.048 Uiso calc R 1 H
C23 -0.3886(7) 0.1400(7) -0.0820(7) 0.0460(17) Uani d . 1 C
H23 -0.4839 0.0835 -0.1408 0.055 Uiso calc R 1 H
C24 -0.2750(7) 0.1162(8) -0.1404(7) 0.0466(18) Uani d . 1 C
H24 -0.2924 0.0437 -0.2388 0.056 Uiso calc R 1 H
C25 -0.1338(8) 0.2008(8) -0.0519(7) 0.0499(18) Uani d . 1 C
H25 -0.0562 0.1857 -0.0918 0.06 Uiso calc R 1 H
C26 -0.1063(7) 0.3078(7) 0.0951(6) 0.0405(16) Uani d . 1 C
H26 -0.0105 0.362 0.1535 0.049 Uiso calc R 1 H
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
C9 O1 C2 106.6(5) y
C3 C2 O1 111.5(5) y
C3 C2 C13 134.9(6) ?
O1 C2 C13 113.5(6) ?
C2 C3 C10 106.2(5) y
C2 C3 C14 127.1(6) ?
C10 C3 C14 126.7(6) ?
C11 C4 C10 115.4(5) y
C11 C4 H4 122.3 ?
C10 C4 H4 122.3 ?
C11 O5 C6 106.8(4) y
C7 C6 O5 112.0(5) y
C7 C6 C20 133.5(6) ?
O5 C6 C20 114.5(5) ?
C6 C7 C12 106.8(5) y
C6 C7 C21 127.6(6) ?
C12 C7 C21 125.6(6) ?
C9 C8 C12 115.0(5) y
C9 C8 H8 122.5 ?
C12 C8 H8 122.5 ?
C8 C9 O1 124.4(5) y
C8 C9 C10 126.1(6) y
O1 C9 C10 109.5(5) y
C4 C10 C9 119.0(5) y
C4 C10 C3 134.8(6) y
C9 C10 C3 106.2(5) ?
C4 C11 O5 125.2(5) ?
C4 C11 C12 125.4(5) y
O5 C11 C12 109.4(5) y
C8 C12 C11 119.1(5) y
C8 C12 C7 135.9(5) ?
C11 C12 C7 105.0(5) y
C2 C13 H13A 109.5 ?
C2 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C2 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C15 C14 C19 117.8(6) ?
C15 C14 C3 121.8(6) ?
C19 C14 C3 120.4(6) ?
C16 C15 C14 121.0(6) ?
C16 C15 H15 119.5 ?
C14 C15 H15 119.5 ?
C15 C16 C17 121.0(6) ?
C15 C16 H16 119.5 ?
C17 C16 H16 119.5 ?
C18 C17 C16 118.4(6) ?
C18 C17 H17 120.8 ?
C16 C17 H17 120.8 ?
C17 C18 C19 121.0(6) ?
C17 C18 H18 119.5 ?
C19 C18 H18 119.5 ?
C18 C19 C14 120.8(6) ?
C18 C19 H19 119.6 ?
C14 C19 H19 119.6 ?
C6 C20 H20A 109.5 ?
C6 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C6 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C22 C21 C26 117.8(5) ?
C22 C21 C7 122.2(6) ?
C26 C21 C7 120.0(5) ?
C21 C22 C23 121.2(6) ?
C21 C22 H22 119.4 ?
C23 C22 H22 119.4 ?
C24 C23 C22 120.2(6) ?
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C23 C24 C25 119.4(6) ?
C23 C24 H24 120.3 ?
C25 C24 H24 120.3 ?
C24 C25 C26 121.0(6) ?
C24 C25 H25 119.5 ?
C26 C25 H25 119.5 ?
C25 C26 C21 120.4(6) ?
C25 C26 H26 119.8 ?
C21 C26 H26 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 1.382(7) y
O1 C2 1.387(7) y
C2 C3 1.363(8) y
C2 C13 1.485(8) y
C3 C10 1.445(8) y
C3 C14 1.469(9) ?
C4 C11 1.362(8) y
C4 C10 1.402(8) y
C4 H4 0.93 ?
O5 C11 1.372(6) y
O5 C6 1.377(7) y
C6 C7 1.340(8) y
C6 C20 1.489(8) ?
C7 C12 1.451(7) y
C7 C21 1.482(8) ?
C8 C9 1.361(8) y
C8 C12 1.404(8) y
C8 H8 0.93 ?
C9 C10 1.409(9) y
C11 C12 1.419(8) y
C13 H13A 0.96 ?
C13 H13B 0.96 ?
C13 H13C 0.96 ?
C14 C15 1.389(8) ?
C14 C19 1.396(8) ?
C15 C16 1.375(9) ?
C15 H15 0.93 ?
C16 C17 1.390(8) ?
C16 H16 0.93 ?
C17 C18 1.379(8) ?
C17 H17 0.93 ?
C18 C19 1.381(8) ?
C18 H18 0.93 ?
C19 H19 0.93 ?
C20 H20A 0.96 ?
C20 H20B 0.96 ?
C20 H20C 0.96 ?
C21 C22 1.380(8) ?
C21 C26 1.403(8) ?
C22 C23 1.404(9) ?
C22 H22 0.93 ?
C23 C24 1.361(9) ?
C23 H23 0.93 ?
C24 C25 1.382(8) ?
C24 H24 0.93 ?
C25 C26 1.384(8) ?
C25 H25 0.93 ?
C26 H26 0.93 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C9 O1 C2 C3 -0.2(7)
C9 O1 C2 C13 179.6(5)
O1 C2 C3 C10 0.1(8)
C13 C2 C3 C10 -179.6(7)
O1 C2 C3 C14 179.4(6)
C13 C2 C3 C14 -0.3(13)
C11 O5 C6 C7 -0.5(7)
C11 O5 C6 C20 178.2(5)
O5 C6 C7 C12 0.3(8)
C20 C6 C7 C12 -178.0(7)
O5 C6 C7 C21 -178.2(6)
C20 C6 C7 C21 3.5(13)
C12 C8 C9 O1 179.9(6)
C12 C8 C9 C10 0.0(10)
C2 O1 C9 C8 -179.7(7)
C2 O1 C9 C10 0.2(7)
C11 C4 C10 C9 1.5(8)
C11 C4 C10 C3 179.9(7)
C8 C9 C10 C4 -1.4(11)
O1 C9 C10 C4 178.7(5)
C8 C9 C10 C3 179.8(6)
O1 C9 C10 C3 -0.1(7)
C2 C3 C10 C4 -178.5(7)
C14 C3 C10 C4 2.1(12)
C2 C3 C10 C9 0.1(8)
C14 C3 C10 C9 -179.3(6)
C10 C4 C11 O5 -179.7(6)
C10 C4 C11 C12 -0.3(9)
C6 O5 C11 C4 179.9(6)
C6 O5 C11 C12 0.4(6)
C9 C8 C12 C11 1.2(8)
C9 C8 C12 C7 179.2(7)
C4 C11 C12 C8 -1.1(10)
O5 C11 C12 C8 178.4(5)
C4 C11 C12 C7 -179.7(6)
O5 C11 C12 C7 -0.2(7)
C6 C7 C12 C8 -178.3(7)
C21 C7 C12 C8 0.3(12)
C6 C7 C12 C11 -0.1(7)
C21 C7 C12 C11 178.5(6)
C2 C3 C14 C15 41.8(10)
C10 C3 C14 C15 -139.0(6)
C2 C3 C14 C19 -139.1(7)
C10 C3 C14 C19 40.1(10)
C19 C14 C15 C16 -0.3(9)
C3 C14 C15 C16 178.8(6)
C14 C15 C16 C17 -0.4(11)
C15 C16 C17 C18 0.6(10)
C16 C17 C18 C19 -0.2(10)
C17 C18 C19 C14 -0.5(10)
C15 C14 C19 C18 0.8(9)
C3 C14 C19 C18 -178.4(6)
C6 C7 C21 C22 37.1(10)
C12 C7 C21 C22 -141.2(6)
C6 C7 C21 C26 -143.6(7)
C12 C7 C21 C26 38.1(9)
C26 C21 C22 C23 -0.4(9)
C7 C21 C22 C23 178.8(6)
C21 C22 C23 C24 -0.2(10)
C22 C23 C24 C25 0.0(10)
C23 C24 C25 C26 0.7(10)
C24 C25 C26 C21 -1.4(10)
C22 C21 C26 C25 1.2(9)
C7 C21 C26 C25 -178.1(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21130717
