#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020510.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_4020510
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            'C28 H26 Cl I O'
_chemical_formula_weight         540.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7037(16)
_cell_length_b                   16.0224(18)
_cell_length_c                   20.793(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4896.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.467
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.28886(3) 0.71838(3) 0.36392(3) 0.0709(2) Uani 1 1 d . . .
I2 I 1.21387(3) 0.24564(4) 0.40384(3) 0.0786(2) Uani 1 1 d . . .
Cl1 Cl 0.55763(14) 0.70791(12) 0.48638(9) 0.0723(5) Uani 1 1 d . . .
Cl2 Cl 0.93244(18) 0.09110(16) 0.30149(11) 0.1020(8) Uani 1 1 d . . .
O1 O 0.4850(3) 0.6555(3) 0.3541(2) 0.0539(11) Uani 1 1 d . . .
O2 O 1.0163(3) 0.1931(3) 0.4157(2) 0.0625(12) Uani 1 1 d . . .
C1 C 0.5770(4) 0.6218(4) 0.3517(3) 0.0490(15) Uani 1 1 d . . .
C2 C 0.6343(4) 0.6997(4) 0.3440(3) 0.0427(14) Uani 1 1 d . . .
C3 C 0.5794(4) 0.7655(4) 0.3325(3) 0.0452(15) Uani 1 1 d . . .
C4 C 0.4858(4) 0.7406(4) 0.3411(3) 0.0467(15) Uani 1 1 d . . .
C5 C 0.4078(4) 0.7847(4) 0.3413(3) 0.0473(15) Uani 1 1 d . . .
C6 C 0.3958(4) 0.8745(4) 0.3316(3) 0.0563(17) Uani 1 1 d . . .
H6A H 0.3420 0.8839 0.3043 0.068 Uiso 1 1 calc R . .
H6B H 0.4477 0.8962 0.3092 0.068 Uiso 1 1 calc R . .
C7 C 0.3859(6) 0.9230(5) 0.3950(4) 0.077(2) Uani 1 1 d . . .
H7A H 0.3300 0.9055 0.4144 0.093 Uiso 1 1 calc R . .
H7B H 0.4359 0.9074 0.4241 0.093 Uiso 1 1 calc R . .
C8 C 0.3848(6) 1.0153(5) 0.3889(4) 0.088(2) Uani 1 1 d . . .
H8A H 0.4386 1.0331 0.3668 0.105 Uiso 1 1 calc R . .
H8B H 0.3320 1.0318 0.3629 0.105 Uiso 1 1 calc R . .
C9 C 0.3824(6) 1.0583(6) 0.4516(4) 0.104(3) Uani 1 1 d . . .
H9A H 0.3318 1.0381 0.4751 0.156 Uiso 1 1 calc R . .
H9B H 0.3759 1.1173 0.4447 0.156 Uiso 1 1 calc R . .
H9C H 0.4379 1.0476 0.4757 0.156 Uiso 1 1 calc R . .
C10 C 0.5781(4) 0.5738(4) 0.2899(3) 0.0594(18) Uani 1 1 d . . .
H10A H 0.5393 0.5259 0.2929 0.089 Uiso 1 1 calc R . .
H10B H 0.6391 0.5560 0.2821 0.089 Uiso 1 1 calc R . .
H10C H 0.5566 0.6088 0.2552 0.089 Uiso 1 1 calc R . .
C11 C 0.5955(4) 0.5725(4) 0.4130(3) 0.0472(15) Uani 1 1 d . . .
C12 C 0.6209(4) 0.4883(5) 0.4104(4) 0.069(2) Uani 1 1 d . . .
H12 H 0.6262 0.4637 0.3701 0.083 Uiso 1 1 calc R . .
C13 C 0.6381(5) 0.4407(5) 0.4634(6) 0.092(3) Uani 1 1 d . . .
H13 H 0.6570 0.3856 0.4594 0.111 Uiso 1 1 calc R . .
C14 C 0.6270(5) 0.4760(7) 0.5242(6) 0.095(3) Uani 1 1 d . . .
H14 H 0.6358 0.4440 0.5612 0.114 Uiso 1 1 calc R . .
C15 C 0.6031(4) 0.5575(6) 0.5284(4) 0.075(2) Uani 1 1 d . . .
H15 H 0.5972 0.5821 0.5686 0.090 Uiso 1 1 calc R . .
C16 C 0.5875(4) 0.6043(5) 0.4736(4) 0.0575(18) Uani 1 1 d . . .
C17 C 0.7341(4) 0.6976(4) 0.3462(3) 0.0504(16) Uani 1 1 d . . .
C18 C 0.7829(5) 0.7156(4) 0.2916(4) 0.0612(19) Uani 1 1 d . . .
H18 H 0.7523 0.7299 0.2534 0.073 Uiso 1 1 calc R . .
C19 C 0.8762(5) 0.7121(5) 0.2942(4) 0.076(2) Uani 1 1 d . . .
H19 H 0.9081 0.7244 0.2575 0.091 Uiso 1 1 calc R . .
C20 C 0.9228(5) 0.6914(5) 0.3487(4) 0.075(2) Uani 1 1 d . . .
H20 H 0.9860 0.6894 0.3492 0.090 Uiso 1 1 calc R . .
C21 C 0.8773(5) 0.6736(5) 0.4028(4) 0.070(2) Uani 1 1 d . . .
H21 H 0.9095 0.6594 0.4404 0.084 Uiso 1 1 calc R . .
C22 C 0.7836(4) 0.6765(5) 0.4021(3) 0.0573(17) Uani 1 1 d . . .
H22 H 0.7531 0.6642 0.4394 0.069 Uiso 1 1 calc R . .
C23 C 0.6093(4) 0.8518(4) 0.3148(3) 0.0455(15) Uani 1 1 d . . .
C24 C 0.6369(5) 0.9060(5) 0.3615(4) 0.069(2) Uani 1 1 d . . .
H24 H 0.6372 0.8905 0.4047 0.082 Uiso 1 1 calc R . .
C25 C 0.6654(6) 0.9872(6) 0.3430(6) 0.098(3) Uani 1 1 d . . .
H25 H 0.6829 1.0265 0.3739 0.118 Uiso 1 1 calc R . .
C26 C 0.6666(6) 1.0066(6) 0.2783(7) 0.102(4) Uani 1 1 d . . .
H26 H 0.6859 1.0593 0.2660 0.122 Uiso 1 1 calc R . .
C27 C 0.6420(6) 0.9537(7) 0.2347(5) 0.085(3) Uani 1 1 d . . .
H27 H 0.6434 0.9689 0.1916 0.102 Uiso 1 1 calc R . .
C28 C 0.6128(5) 0.8731(5) 0.2512(4) 0.0649(19) Uani 1 1 d . . .
H28 H 0.5962 0.8348 0.2194 0.078 Uiso 1 1 calc R . .
C29 C 0.9250(4) 0.1792(4) 0.4378(3) 0.0580(18) Uani 1 1 d . . .
C30 C 0.8651(4) 0.2330(4) 0.3930(3) 0.0507(16) Uani 1 1 d . . .
C31 C 0.9209(4) 0.2856(4) 0.3605(3) 0.0503(16) Uani 1 1 d . . .
C32 C 1.0155(4) 0.2651(4) 0.3786(3) 0.0563(17) Uani 1 1 d . . .
C33 C 1.0940(4) 0.3024(4) 0.3654(3) 0.0526(17) Uani 1 1 d . . .
C34 C 1.1105(4) 0.3814(4) 0.3311(3) 0.0609(18) Uani 1 1 d . . .
H34A H 1.0539 0.3977 0.3094 0.073 Uiso 1 1 calc R . .
H34B H 1.1538 0.3700 0.2980 0.073 Uiso 1 1 calc R . .
C35 C 1.1454(5) 0.4562(6) 0.3697(4) 0.088(3) Uani 1 1 d . . .
H35A H 1.2036 0.4420 0.3899 0.106 Uiso 1 1 calc R . .
H35B H 1.1552 0.5022 0.3404 0.106 Uiso 1 1 calc R . .
C36 C 1.0843(6) 0.4830(6) 0.4187(4) 0.101(3) Uani 1 1 d . . .
H36A H 1.0736 0.4364 0.4473 0.121 Uiso 1 1 calc R . .
H36B H 1.0264 0.4979 0.3981 0.121 Uiso 1 1 calc R . .
C37 C 1.1181(7) 0.5558(7) 0.4581(6) 0.133(5) Uani 1 1 d . . .
H37A H 1.1643 0.5372 0.4884 0.135 Uiso 1 1 calc R . .
H37B H 1.0685 0.5796 0.4808 0.135 Uiso 1 1 calc R . .
H37C H 1.1432 0.5971 0.4303 0.135 Uiso 1 1 calc R . .
C38 C 0.9300(5) 0.2105(4) 0.5057(3) 0.0598(18) Uani 1 1 d . . .
H38A H 0.9703 0.1756 0.5310 0.090 Uiso 1 1 calc R . .
H38B H 0.8704 0.2092 0.5233 0.090 Uiso 1 1 calc R . .
H38C H 0.9525 0.2667 0.5063 0.090 Uiso 1 1 calc R . .
C39 C 0.9066(4) 0.0846(4) 0.4315(4) 0.0541(17) Uani 1 1 d . . .
C40 C 0.8849(5) 0.0383(6) 0.4855(5) 0.085(3) Uani 1 1 d . . .
H40 H 0.8816 0.0651 0.5250 0.102 Uiso 1 1 calc R . .
C41 C 0.8680(6) -0.0480(7) 0.4818(6) 0.104(4) Uani 1 1 d . . .
H41 H 0.8537 -0.0779 0.5185 0.124 Uiso 1 1 calc R . .
C42 C 0.8726(7) -0.0870(8) 0.4244(8) 0.126(5) Uani 1 1 d . . .
H42 H 0.8614 -0.1441 0.4219 0.131 Uiso 1 1 calc R . .
C43 C 0.8935(6) -0.0440(6) 0.3701(6) 0.102(3) Uani 1 1 d . . .
H43 H 0.8974 -0.0718 0.3310 0.123 Uiso 1 1 calc R . .
C44 C 0.9092(5) 0.0436(5) 0.3736(4) 0.076(2) Uani 1 1 d . . .
C45 C 0.7661(4) 0.2260(4) 0.3880(3) 0.0511(16) Uani 1 1 d . . .
C46 C 0.7164(4) 0.1971(5) 0.4379(4) 0.064(2) Uani 1 1 d . . .
H46 H 0.7463 0.1801 0.4757 0.077 Uiso 1 1 calc R . .
C47 C 0.6235(5) 0.1928(5) 0.4334(4) 0.070(2) Uani 1 1 d . . .
H47 H 0.5917 0.1741 0.4686 0.084 Uiso 1 1 calc R . .
C48 C 0.5762(5) 0.2152(5) 0.3784(4) 0.073(2) Uani 1 1 d . . .
H48 H 0.5131 0.2106 0.3754 0.087 Uiso 1 1 calc R . .
C49 C 0.6247(5) 0.2447(6) 0.3279(4) 0.086(3) Uani 1 1 d . . .
H49 H 0.5943 0.2627 0.2905 0.104 Uiso 1 1 calc R . .
C50 C 0.7180(5) 0.2475(5) 0.3323(4) 0.072(2) Uani 1 1 d . . .
H50 H 0.7498 0.2645 0.2967 0.086 Uiso 1 1 calc R . .
C51 C 0.8941(4) 0.3511(4) 0.3146(3) 0.0452(15) Uani 1 1 d . . .
C52 C 0.8576(4) 0.4256(4) 0.3363(4) 0.0658(19) Uani 1 1 d . . .
H52 H 0.8487 0.4331 0.3800 0.079 Uiso 1 1 calc R . .
C53 C 0.8347(5) 0.4880(5) 0.2940(6) 0.092(3) Uani 1 1 d . . .
H53 H 0.8098 0.5376 0.3086 0.111 Uiso 1 1 calc R . .
C54 C 0.8494(6) 0.4760(8) 0.2284(6) 0.113(4) Uani 1 1 d . . .
H54 H 0.8346 0.5185 0.1995 0.136 Uiso 1 1 calc R . .
C55 C 0.8856(6) 0.4019(7) 0.2055(4) 0.086(3) Uani 1 1 d . . .
H55 H 0.8949 0.3935 0.1620 0.103 Uiso 1 1 calc R . .
C56 C 0.9070(5) 0.3421(5) 0.2501(4) 0.0649(19) Uani 1 1 d . . .
H56 H 0.9317 0.2923 0.2358 0.078 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 C5 2.112(6) . ?
I2 C33 2.118(6) . ?
Cl1 C16 1.740(8) . ?
Cl2 C44 1.726(9) . ?
O1 C4 1.389(7) . ?
O1 C1 1.460(7) . ?
O2 C32 1.387(8) . ?
O2 C29 1.450(7) . ?
C1 C10 1.498(8) . ?
C1 C11 1.515(9) . ?
C1 C2 1.518(8) . ?
C2 C3 1.344(8) . ?
C2 C17 1.467(8) . ?
C3 C4 1.450(8) . ?
C3 C23 1.500(8) . ?
C4 C5 1.347(8) . ?
C5 C6 1.464(9) . ?
C6 C7 1.541(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.485(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.475(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.367(9) . ?
C11 C12 1.402(9) . ?
C12 C13 1.358(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(10) . ?
C15 H15 0.9300 . ?
C17 C18 1.392(9) . ?
C17 C22 1.393(9) . ?
C18 C19 1.373(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.346(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.357(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.356(9) . ?
C23 C28 1.368(9) . ?
C24 C25 1.424(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.284(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.407(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C38 1.498(9) . ?
C29 C30 1.528(9) . ?
C29 C39 1.545(10) . ?
C30 C31 1.368(9) . ?
C30 C45 1.460(9) . ?
C31 C51 1.465(9) . ?
C31 C32 1.466(9) . ?
C32 C33 1.335(9) . ?
C33 C34 1.476(9) . ?
C34 C35 1.521(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.444(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.501(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.372(10) . ?
C39 C40 1.392(10) . ?
C40 C41 1.407(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.351(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.424(12) . ?
C43 H43 0.9300 . ?
C45 C46 1.369(9) . ?
C45 C50 1.383(10) . ?
C46 C47 1.368(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.368(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.372(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.373(10) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.368(9) . ?
C51 C52 1.390(9) . ?
C52 C53 1.366(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.402(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.391(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.362(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9447698
