#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020509.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_4020509
loop_
_publ_author_name
'Yuanhong Liu'
'Feijie Song'
'Liqing Cong'
_publ_section_title
;
 A Facile Zr-Mediated Approach to (Z)-Enynols and Its Application
 to Regio- and Stereoselective Synthesis of Fully Substituted
 Dihydrofurans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6999
_journal_page_last               7002
_journal_paper_doi               10.1021/jo050966z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H22 Cl I O'
_chemical_formula_weight         560.83
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4640(11)
_cell_length_b                   12.6256(8)
_cell_length_c                   22.5394(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4969.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.499
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.054371(12) 0.859286(17) 0.496939(9) 0.06468(11) Uani 1 1 d . . .
Cl Cl 0.06755(5) 0.50609(7) 0.56739(4) 0.0782(3) Uani 1 1 d . . .
O1 O 0.04962(9) 0.72996(14) 0.61176(8) 0.0493(4) Uani 1 1 d . . .
C1 C 0.14285(13) 0.78116(17) 0.54232(11) 0.0428(5) Uani 1 1 d . . .
C2 C 0.12458(13) 0.73340(17) 0.59348(11) 0.0413(5) Uani 1 1 d . . .
C3 C 0.17181(13) 0.68094(18) 0.63839(10) 0.0413(5) Uani 1 1 d . . .
C4 C 0.12562(14) 0.64669(18) 0.68205(11) 0.0451(6) Uani 1 1 d . . .
C5 C 0.04377(13) 0.6776(2) 0.66868(11) 0.0475(6) Uani 1 1 d . . .
C6 C -0.01125(14) 0.5842(2) 0.66285(11) 0.0498(6) Uani 1 1 d . . .
C7 C -0.07122(16) 0.5715(3) 0.70264(15) 0.0694(8) Uani 1 1 d . . .
H7 H -0.0775 0.6208 0.7329 0.083 Uiso 1 1 calc R . .
C8 C -0.1218(2) 0.4880(4) 0.69851(19) 0.0897(11) Uani 1 1 d . . .
H8 H -0.1613 0.4815 0.7259 0.108 Uiso 1 1 calc R . .
C9 C -0.1141(2) 0.4156(3) 0.6549(2) 0.0848(11) Uani 1 1 d . . .
H9 H -0.1488 0.3599 0.6523 0.102 Uiso 1 1 calc R . .
C10 C -0.05642(17) 0.4232(3) 0.61504(17) 0.0723(9) Uani 1 1 d . . .
H10 H -0.0512 0.3731 0.5851 0.087 Uiso 1 1 calc R . .
C11 C -0.00518(14) 0.5069(2) 0.61938(14) 0.0554(7) Uani 1 1 d . . .
C12 C 0.21740(14) 0.78105(19) 0.51282(10) 0.0413(5) Uani 1 1 d . . .
C13 C 0.25313(17) 0.6865(3) 0.49842(10) 0.0518(7) Uani 1 1 d . . .
H13 H 0.2289 0.6225 0.5065 0.062 Uiso 1 1 calc R . .
C14 C 0.32468(17) 0.6870(3) 0.47210(14) 0.0646(8) Uani 1 1 d . . .
H14 H 0.3494 0.6232 0.4644 0.078 Uiso 1 1 calc R . .
C15 C 0.35934(16) 0.7805(3) 0.45735(14) 0.0669(8) Uani 1 1 d . . .
H15 H 0.4070 0.7804 0.4389 0.080 Uiso 1 1 calc R . .
C16 C 0.32330(17) 0.8741(2) 0.46994(13) 0.0618(8) Uani 1 1 d . . .
H16 H 0.3469 0.9377 0.4600 0.074 Uiso 1 1 calc R . .
C17 C 0.25315(18) 0.8755(2) 0.49693(10) 0.0516(7) Uani 1 1 d . . .
H17 H 0.2292 0.9398 0.5047 0.062 Uiso 1 1 calc R . .
C18 C 0.25542(14) 0.66549(18) 0.63695(10) 0.0428(5) Uani 1 1 d . . .
C19 C 0.30636(16) 0.7485(2) 0.63758(13) 0.0587(7) Uani 1 1 d . . .
H19 H 0.2881 0.8177 0.6385 0.070 Uiso 1 1 calc R . .
C20 C 0.38434(18) 0.7303(3) 0.63685(15) 0.0756(10) Uani 1 1 d . . .
H20 H 0.4184 0.7869 0.6379 0.091 Uiso 1 1 calc R . .
C21 C 0.41145(19) 0.6285(3) 0.63459(15) 0.0754(10) Uani 1 1 d . . .
H21 H 0.4639 0.6162 0.6334 0.090 Uiso 1 1 calc R . .
C22 C 0.36236(19) 0.5462(3) 0.63405(15) 0.0720(9) Uani 1 1 d . . .
H22 H 0.3809 0.4772 0.6326 0.086 Uiso 1 1 calc R . .
C23 C 0.28479(16) 0.5643(2) 0.63558(12) 0.0573(7) Uani 1 1 d . . .
H23 H 0.2514 0.5069 0.6357 0.069 Uiso 1 1 calc R . .
C24 C 0.14725(14) 0.6017(2) 0.73970(12) 0.0530(6) Uani 1 1 d . . .
C25 C 0.19379(19) 0.6610(3) 0.77725(14) 0.0708(8) Uani 1 1 d . . .
H25 H 0.2126 0.7259 0.7643 0.085 Uiso 1 1 calc R . .
C26 C 0.2125(2) 0.6260(3) 0.83267(15) 0.0877(11) Uani 1 1 d . . .
H26 H 0.2434 0.6669 0.8572 0.105 Uiso 1 1 calc R . .
C27 C 0.1861(2) 0.5324(4) 0.85143(16) 0.1005(13) Uani 1 1 d . . .
H27 H 0.1979 0.5091 0.8895 0.121 Uiso 1 1 calc R . .
C28 C 0.1432(3) 0.4721(4) 0.8162(2) 0.125(2) Uani 1 1 d . . .
H28 H 0.1264 0.4064 0.8295 0.127 Uiso 1 1 calc R . .
C29 C 0.1231(2) 0.5065(3) 0.75922(19) 0.1149(17) Uani 1 1 d . . .
H29 H 0.0932 0.4637 0.7349 0.128 Uiso 1 1 calc R . .
C30 C 0.01687(18) 0.7612(2) 0.71241(14) 0.0694(8) Uani 1 1 d . . .
H30A H 0.0510 0.8207 0.7112 0.104 Uiso 1 1 calc R . .
H30B H 0.0165 0.7319 0.7517 0.104 Uiso 1 1 calc R . .
H30C H -0.0339 0.7838 0.7020 0.104 Uiso 1 1 calc R . .
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 2.099(2) . ?
Cl C11 1.728(3) . ?
O1 C2 1.373(3) . ?
O1 C5 1.447(3) . ?
C1 C2 1.340(3) . ?
C1 C12 1.462(3) . ?
C2 C3 1.464(3) . ?
C3 C4 1.344(3) . ?
C3 C18 1.473(3) . ?
C4 C24 1.467(3) . ?
C4 C5 1.512(3) . ?
C5 C30 1.519(4) . ?
C5 C6 1.527(4) . ?
C6 C11 1.386(4) . ?
C6 C7 1.388(4) . ?
C7 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.348(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C12 C13 1.385(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.375(3) . ?
C18 C23 1.377(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.347(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.349(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.365(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.337(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.332(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
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 9551326
