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#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101350.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_2101350
loop_
_publ_author_name
'Le Texier, L.'
'Favre, E.'
'Godfroid, J.-J.'
'Halut-Desportes, S.'
_publ_section_title
;
 Structure of 5-(3,4,5-trimethoxyphenyl)-2-iodomethyltetrahydrofuran: a
 precursor of acetylcholinesterase inhibitors with platelet-activating
 factor antagonistic activity
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              863
_journal_page_last               867
_journal_paper_doi               10.1107/S0108768195000541
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H19 I O4'
_chemical_formula_weight         378.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.96(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.6860(10)
_cell_length_b                   8.113(2)
_cell_length_c                   24.249(6)
_cell_volume                     1489.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.13
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_F_000             724
_cod_data_source_file            du0397.cif
_cod_data_source_block           du0397a
_cod_original_cell_volume        1489.0(10)
_cod_original_formula_sum        'C14 H19 I1 O4'
_cod_database_code               2101350
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I(7) 0.24193(5) 0.21435(5) 0.018250(10) 0.0584
O(1) 0.5611(4) 0.3889(4) 0.1123(2) 0.0463
O(14) 1.2448(4) 0.7769(4) 0.12330(10) 0.0498
O(16) 1.1073(4) 0.9559(4) 0.19740(10) 0.0465
O(18) 0.7890(4) 0.8798(4) 0.22310(10) 0.0505
C(2) 0.5302(6) 0.2203(6) 0.1233(2) 0.0460
C(3) 0.6602(6) 0.1227(5) 0.0959(2) 0.0477
C(4) 0.8171(6) 0.2417(5) 0.1020(2) 0.0469
C(5) 0.7249(6) 0.4082(5) 0.0922(2) 0.0405
C(6) 0.3355(6) 0.1828(5) 0.1054(2) 0.0474
C(8) 0.8264(5) 0.5534(5) 0.1207(2) 0.0369
C(9) 0.9898(6) 0.5939(5) 0.1076(2) 0.0409
C(10) 1.0837(5) 0.7274(5) 0.1335(2) 0.0379
C(11) 1.0154(5) 0.8207(5) 0.1734(2) 0.0362
C(12) 0.8502(5) 0.7792(5) 0.1858(2) 0.0403
C(13) 0.7570(5) 0.6454(5) 0.1595(2) 0.0415
C(15) 1.2998(6) 0.7168(6) 0.0740(2) 0.0544
C(17) 1.1744(6) 0.9392(7) 0.2545(2) 0.0559
C(19) 0.6159(7) 0.8458(7) 0.2344(2) 0.0587
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(5) O(1) C(2) 110.7(3)
C(17) O(16) C(11) 114.6(3)
C(3) C(2) O(1) 106.0(4)
C(6) C(2) C(3) 117.6(4)
C(5) C(4) C(3) 101.9(3)
C(8) C(5) O(1) 110.1(3)
C(2) C(6) I(7) 114.1(3)
C(13) C(8) C(5) 120.2(4)
C(10) C(9) C(8) 120.0(4)
C(11) C(10) O(14) 115.3(4)
C(10) C(11) O(16) 119.7(4)
C(12) C(11) C(10) 118.8(4)
C(13) C(12) O(18) 124.2(4)
C(12) C(13) C(8) 120.3(4)
C(15) O(14) C(10) 117.6(3)
C(19) O(18) C(12) 116.8(3)
C(6) C(2) O(1) 109.2(4)
C(4) C(3) C(2) 101.3(4)
C(4) C(5) O(1) 105.2(3)
C(8) C(5) C(4) 115.4(4)
C(9) C(8) C(5) 119.7(4)
C(13) C(8) C(9) 120.1(4)
C(9) C(10) O(14) 124.3(4)
C(11) C(10) C(9) 120.4(4)
C(12) C(11) O(16) 121.4(4)
C(11) C(12) O(18) 115.5(4)
C(13) C(12) C(11) 120.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I(7) C(6) 2.126(5)
O(1) C(5) 1.434(5)
O(14) C(15) 1.421(5)
O(16) C(17) 1.398(6)
O(18) C(19) 1.430(5)
C(2) C(6) 1.515(6)
C(4) C(5) 1.523(6)
C(8) C(9) 1.387(6)
C(9) C(10) 1.389(6)
C(11) C(12) 1.396(6)
O(1) C(2) 1.420(6)
O(14) C(10) 1.364(5)
O(16) C(11) 1.377(5)
O(18) C(12) 1.360(5)
C(2) C(3) 1.515(6)
C(3) C(4) 1.531(6)
C(5) C(8) 1.512(5)
C(8) C(13) 1.377(6)
C(10) C(11) 1.400(6)
C(12) C(13) 1.391(6)
