#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/13/4021322.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_4021322
loop_
_publ_author_name
'Chong-Dao Lu'
'Zhi-Yong Chen'
'Hui Liu'
'Wen-Hao Hu'
'Ai-Qiao Mi'
'Michael P. Doyle'
_publ_section_title
;
 A Facile Three-Component One-Pot Synthesis
 of Structurally Constrained Tetrahydrofurans That Are
 t-RNA Synthetase Inhibitor Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4856
_journal_page_last               4859
_journal_paper_doi               10.1021/jo0497508
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H17 Cl2 N O4'
_chemical_formula_weight         478.31
_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                   14.980(2)
_cell_length_b                   12.115(2)
_cell_length_c                   24.997(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4536.5(12)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.401
_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               4021322
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
Cl1 Cl 0.61317(5) 0.65497(6) 0.76271(2) 0.0866(3) Uani 1 1 d . . .
Cl2 Cl 0.49867(6) 0.84868(6) 0.81083(2) 0.0906(3) Uani 1 1 d . . .
O1 O 0.52462(9) 0.61009(11) 0.43175(5) 0.0494(4) Uani 1 1 d . . .
O2 O 0.29668(10) 0.80938(11) 0.51631(6) 0.0611(4) Uani 1 1 d . . .
O3 O 0.50899(9) 0.68816(12) 0.55818(5) 0.0514(4) Uani 1 1 d . . .
O4 O 0.25658(11) 0.55995(17) 0.63794(6) 0.0823(6) Uani 1 1 d . . .
N N 0.38858(10) 0.63499(13) 0.60890(6) 0.0417(4) Uani 1 1 d . . .
C1 C 0.49150(14) 0.64999(17) 0.68368(7) 0.0467(5) Uani 1 1 d . . .
H1 H 0.5254 0.5931 0.6692 0.056 Uiso 1 1 calc R . .
C2 C 0.51768(15) 0.70046(18) 0.73106(8) 0.0512(6) Uani 1 1 d . . .
C3 C 0.46682(18) 0.78498(18) 0.75199(8) 0.0589(6) Uani 1 1 d . . .
C4 C 0.39032(18) 0.81921(19) 0.72632(10) 0.0722(7) Uani 1 1 d . . .
H4 H 0.3560 0.8759 0.7407 0.087 Uiso 1 1 calc R . .
C5 C 0.36488(17) 0.7693(2) 0.67934(9) 0.0649(7) Uani 1 1 d . . .
H5 H 0.3137 0.7929 0.6617 0.078 Uiso 1 1 calc R . .
C6 C 0.41494(14) 0.68489(16) 0.65846(7) 0.0450(5) Uani 1 1 d . . .
C7 C 0.43738(14) 0.64318(16) 0.56212(7) 0.0393(5) Uani 1 1 d . . .
C8 C 0.38466(12) 0.58918(15) 0.51748(7) 0.0377(5) Uani 1 1 d . . .
H8 H 0.4159 0.5216 0.5067 0.045 Uiso 1 1 calc R . .
C9 C 0.29632(13) 0.55644(18) 0.54352(7) 0.0485(5) Uani 1 1 d . . .
H9A H 0.2475 0.5992 0.5287 0.058 Uiso 1 1 calc R . .
H9B H 0.2842 0.4787 0.5378 0.058 Uiso 1 1 calc R . .
C10 C 0.30717(14) 0.58031(19) 0.60199(8) 0.0502(6) Uani 1 1 d . . .
C11 C 0.38003(12) 0.66652(14) 0.46876(7) 0.0358(5) Uani 1 1 d . . .
C12 C 0.47368(13) 0.68376(16) 0.44342(7) 0.0383(5) Uani 1 1 d . . .
C13 C 0.48624(13) 0.80333(16) 0.43462(7) 0.0398(5) Uani 1 1 d . . .
C14 C 0.55544(14) 0.85666(18) 0.40871(8) 0.0514(6) Uani 1 1 d . . .
H14 H 0.6033 0.8173 0.3946 0.062 Uiso 1 1 calc R . .
C15 C 0.55123(17) 0.97037(19) 0.40448(9) 0.0613(7) Uani 1 1 d . . .
H15 H 0.5967 1.0083 0.3871 0.074 Uiso 1 1 calc R . .
C16 C 0.48007(16) 1.02845(18) 0.42589(9) 0.0589(6) Uani 1 1 d . . .
H16 H 0.4784 1.1048 0.4222 0.071 Uiso 1 1 calc R . .
C17 C 0.41159(15) 0.97601(16) 0.45262(8) 0.0493(6) Uani 1 1 d . . .
H17 H 0.3645 1.0157 0.4673 0.059 Uiso 1 1 calc R . .
C18 C 0.41549(13) 0.86157(15) 0.45681(7) 0.0391(5) Uani 1 1 d . . .
C19 C 0.35454(13) 0.78549(15) 0.48428(8) 0.0402(5) Uani 1 1 d . . .
C20 C 0.31901(13) 0.62179(16) 0.42465(7) 0.0384(5) Uani 1 1 d . . .
C21 C 0.25254(16) 0.68502(19) 0.40183(9) 0.0625(6) Uani 1 1 d . . .
H21 H 0.2412 0.7554 0.4150 0.075 Uiso 1 1 calc R . .
C22 C 0.20230(17) 0.6449(2) 0.35941(10) 0.0740(8) Uani 1 1 d . . .
H22 H 0.1584 0.6895 0.3444 0.089 Uiso 1 1 calc R . .
C23 C 0.21562(16) 0.5412(2) 0.33900(9) 0.0593(6) Uani 1 1 d . . .
C24 C 0.28052(15) 0.47760(18) 0.36242(8) 0.0534(6) Uani 1 1 d . . .
H24 H 0.2906 0.4066 0.3496 0.064 Uiso 1 1 calc R . .
C25 C 0.33160(14) 0.51655(17) 0.40482(8) 0.0473(6) Uani 1 1 d . . .
H25 H 0.3748 0.4712 0.4200 0.057 Uiso 1 1 calc R . .
C26 C 0.1584(2) 0.4980(2) 0.29366(11) 0.0966(10) Uani 1 1 d . . .
H26A H 0.0997 0.4815 0.3069 0.116 Uiso 1 1 calc R . .
H26B H 0.1849 0.4321 0.2793 0.116 Uiso 1 1 calc R . .
H26C H 0.1544 0.5529 0.2661 0.116 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
Cl1 C2 1.725(2) . ?
Cl2 C3 1.728(2) . ?
O1 C12 1.210(2) . ?
O2 C19 1.215(2) . ?
O3 C7 1.207(2) . ?
O4 C10 1.201(2) . ?
N C7 1.383(2) . ?
N C10 1.399(2) . ?
N C6 1.434(2) . ?
C1 C6 1.375(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.516(2) . ?
C8 C9 1.527(2) . ?
C8 C11 1.538(2) . ?
C8 H8 0.9800 . ?
C9 C10 1.499(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C20 1.531(2) . ?
C11 C19 1.541(2) . ?
C11 C12 1.553(3) . ?
C12 C13 1.477(3) . ?
C13 C14 1.382(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.468(3) . ?
C20 C21 1.380(3) . ?
C20 C25 1.381(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(3) . ?
C23 C26 1.514(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9526972
