#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100401
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C20 H29 I O4'
_chemical_formula_weight         460.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8584(3)
_cell_length_b                   13.6465(8)
_cell_length_c                   21.3782(14)
_cell_measurement_temperature    143(1)
_cell_volume                     2000.9(2)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.528
_cod_database_code               4100401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18165(3) 0.812913(14) 0.825640(10) 0.04360(7) Uani 1 1 d . . .
C1 C 0.4148(4) 0.7293(2) 0.86149(12) 0.0296(6) Uani 1 1 d . . .
H1 H 0.5379 0.7656 0.8633 0.039 Uiso 1 1 calc R . .
C2 C 0.3884(4) 0.65993(19) 0.91490(11) 0.0287(6) Uani 1 1 d . . .
H2 H 0.2523 0.6487 0.9269 0.038 Uiso 1 1 calc R . .
C3 C 0.5320(4) 0.6558(2) 0.96884(13) 0.0367(7) Uani 1 1 d . . .
H3A H 0.4988 0.6012 0.9958 0.049 Uiso 1 1 calc R . .
H3B H 0.5210 0.7155 0.9933 0.049 Uiso 1 1 calc R . .
C4 C 0.7420(4) 0.6443(2) 0.94654(14) 0.0401(7) Uani 1 1 d . . .
H4A H 0.7856 0.7049 0.9274 0.053 Uiso 1 1 calc R . .
H4B H 0.8258 0.6307 0.9821 0.053 Uiso 1 1 calc R . .
C5 C 0.7572(4) 0.5618(2) 0.89980(13) 0.0375(7) Uani 1 1 d . . .
H5A H 0.6995 0.5030 0.9173 0.050 Uiso 1 1 calc R . .
H5B H 0.8935 0.5483 0.8912 0.050 Uiso 1 1 calc R . .
C6 C 0.6538(4) 0.5878(2) 0.83916(12) 0.0305(6) Uani 1 1 d . . .
H6A H 0.6536 0.5312 0.8118 0.041 Uiso 1 1 calc R . .
H6B H 0.7248 0.6399 0.8183 0.041 Uiso 1 1 calc R . .
C7 C 0.4424(4) 0.62115(18) 0.85047(11) 0.0214(5) Uani 1 1 d . . .
C8 C 0.2861(3) 0.56180(18) 0.81884(10) 0.0230(5) Uani 1 1 d . . .
H8 H 0.1586 0.5916 0.8270 0.031 Uiso 1 1 calc R . .
C9 C 0.1761(4) 0.57835(17) 0.71230(10) 0.0235(5) Uani 1 1 d . . .
C10 C 0.2486(3) 0.56680(19) 0.64632(10) 0.0206(5) Uani 1 1 d . . .
C11 C 0.3396(4) 0.46707(19) 0.63088(11) 0.0291(5) Uani 1 1 d . . .
H11A H 0.2415 0.4160 0.6286 0.039 Uiso 1 1 calc R . .
H11B H 0.4378 0.4488 0.6614 0.039 Uiso 1 1 calc R . .
C12 C 0.4312(4) 0.4872(2) 0.56613(12) 0.0295(6) Uani 1 1 d . . .
H12A H 0.3749 0.4450 0.5344 0.039 Uiso 1 1 calc R . .
H12B H 0.5712 0.4772 0.5671 0.039 Uiso 1 1 calc R . .
C13 C 0.3811(4) 0.59627(19) 0.55328(11) 0.0240(5) Uani 1 1 d . . .
C14 C 0.1628(4) 0.59383(17) 0.54593(11) 0.0255(5) Uani 1 1 d . . .
C15 C 0.3958(4) 0.64243(18) 0.61990(10) 0.0223(5) Uani 1 1 d . . .
C16 C 0.4897(5) 0.6436(2) 0.49996(12) 0.0376(7) Uani 1 1 d . . .
H16A H 0.4568 0.6112 0.4615 0.056 Uiso 1 1 calc R . .
H16B H 0.6275 0.6383 0.5071 0.056 Uiso 1 1 calc R . .
H16C H 0.4540 0.7115 0.4972 0.056 Uiso 1 1 calc R . .
C17 C 0.6003(4) 0.6379(2) 0.64803(12) 0.0336(6) Uani 1 1 d . . .
H17A H 0.6881 0.6759 0.6228 0.050 Uiso 1 1 calc R . .
H17B H 0.6437 0.5711 0.6492 0.050 Uiso 1 1 calc R . .
H17C H 0.5977 0.6640 0.6897 0.050 Uiso 1 1 calc R . .
C18 C 0.3193(5) 0.74737(18) 0.62308(12) 0.0317(6) Uani 1 1 d . . .
H18A H 0.3242 0.7701 0.6655 0.048 Uiso 1 1 calc R . .
H18B H 0.1870 0.7491 0.6084 0.048 Uiso 1 1 calc R . .
H18C H 0.3986 0.7889 0.5972 0.048 Uiso 1 1 calc R . .
C19 C 0.2818(4) 0.4530(2) 0.83890(11) 0.0360(7) Uani 1 1 d . . .
H19A H 0.4091 0.4248 0.8306 0.048 Uiso 1 1 calc R . .
H19B H 0.2607 0.4503 0.8837 0.048 Uiso 1 1 calc R . .
C20 C 0.1403(6) 0.3940(2) 0.80974(15) 0.0496(9) Uani 1 1 d . . .
H20A H 0.0135 0.4221 0.8162 0.074 Uiso 1 1 calc R . .
H20B H 0.1440 0.3294 0.8274 0.074 Uiso 1 1 calc R . .
H20C H 0.1668 0.3904 0.7657 0.074 Uiso 1 1 calc R . .
O1 O 0.3262(3) 0.56407(13) 0.75161(7) 0.0234(3) Uani 1 1 d . . .
O2 O 0.0118(3) 0.59686(18) 0.72703(8) 0.0398(5) Uani 1 1 d . . .
O3 O 0.0841(2) 0.57618(13) 0.60373(7) 0.0244(4) Uani 1 1 d . . .
O4 O 0.0625(3) 0.60235(15) 0.50042(8) 0.0340(4) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.109(3) . ?
C1 C2 1.494(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.517(4) . ?
C2 C7 1.521(3) . ?
C3 C4 1.525(5) . ?
C4 C5 1.509(5) . ?
C5 C6 1.520(4) . ?
C6 C7 1.539(3) . ?
C7 C8 1.504(3) . ?
C8 O1 1.464(3) . ?
C8 C19 1.545(4) . ?
C9 O2 1.197(3) . ?
C9 O1 1.343(3) . ?
C9 C10 1.504(3) . ?
C10 O3 1.455(3) . ?
C10 C11 1.533(4) . ?
C10 C15 1.550(3) . ?
C11 C12 1.545(4) . ?
C12 C13 1.552(4) . ?
C13 C14 1.506(4) . ?
C13 C16 1.507(4) . ?
C13 C15 1.560(3) . ?
C14 O4 1.197(3) . ?
C14 O3 1.370(3) . ?
C15 C18 1.527(4) . ?
C15 C17 1.527(4) . ?
C19 C20 1.407(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659910
