#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/13/4021323.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_4021323
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 N O5'
_chemical_formula_weight         423.41
_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                 94.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.462(2)
_cell_length_b                   7.794(2)
_cell_length_c                   25.620(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2081.6(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.351
_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               4021323
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
O1 O 0.63351(13) 0.62472(18) 0.41538(5) 0.0669(4) Uani 1 1 d . . .
O2 O 0.25889(14) 0.63000(18) 0.32709(6) 0.0739(5) Uani 1 1 d . . .
O3 O 0.56200(13) 0.2509(2) 0.28210(6) 0.0817(5) Uani 1 1 d . . .
O4 O 0.58224(17) 0.9912(2) 0.39179(7) 0.1043(6) Uani 1 1 d . . .
O5 O 0.38496(15) 0.47842(18) 0.43865(6) 0.0842(5) Uani 1 1 d . . .
N N 0.38846(15) 0.4138(2) 0.30037(6) 0.0528(4) Uani 1 1 d . . .
C1 C 0.5117(2) 0.6963(3) 0.39885(8) 0.0547(5) Uani 1 1 d . . .
C2 C 0.49103(19) 0.6542(3) 0.33972(7) 0.0562(6) Uani 1 1 d . . .
H2 H 0.5035 0.7574 0.3189 0.067 Uiso 1 1 calc R . .
C3 C 0.59184(18) 0.5209(3) 0.32968(7) 0.0565(6) Uani 1 1 d . . .
H3 H 0.6565 0.5689 0.3083 0.068 Uiso 1 1 calc R . .
C4 C 0.65267(18) 0.4719(3) 0.38507(7) 0.0573(6) Uani 1 1 d . . .
H4 H 0.6048 0.3763 0.3989 0.069 Uiso 1 1 calc R . .
C5 C 0.3645(2) 0.5721(3) 0.32243(8) 0.0568(6) Uani 1 1 d . . .
C6 C 0.5195(2) 0.3773(3) 0.30119(8) 0.0597(6) Uani 1 1 d . . .
C7 C 0.5101(2) 0.8892(3) 0.40893(8) 0.0664(6) Uani 1 1 d . . .
C8 C 0.4025(2) 0.9258(3) 0.44036(8) 0.0604(6) Uani 1 1 d . . .
C9 C 0.3573(3) 1.0840(3) 0.45536(10) 0.0879(8) Uani 1 1 d . . .
H9 H 0.3944 1.1858 0.4452 0.106 Uiso 1 1 calc R . .
C10 C 0.2556(3) 1.0846(4) 0.48580(11) 0.1065(11) Uani 1 1 d . . .
H10 H 0.2219 1.1888 0.4957 0.128 Uiso 1 1 calc R . .
C11 C 0.2024(3) 0.9345(5) 0.50194(10) 0.1010(9) Uani 1 1 d . . .
H11 H 0.1354 0.9392 0.5235 0.121 Uiso 1 1 calc R . .
C12 C 0.2461(2) 0.7780(3) 0.48684(8) 0.0758(7) Uani 1 1 d . . .
H12 H 0.2090 0.6767 0.4974 0.091 Uiso 1 1 calc R . .
C13 C 0.3471(2) 0.7757(3) 0.45539(8) 0.0561(6) Uani 1 1 d . . .
C14 C 0.4081(2) 0.6288(3) 0.43262(7) 0.0562(6) Uani 1 1 d . . .
C15 C 0.7928(2) 0.4275(3) 0.38782(8) 0.0615(6) Uani 1 1 d . . .
C16 C 0.8296(2) 0.2685(3) 0.37291(9) 0.0829(8) Uani 1 1 d . . .
H16 H 0.7673 0.1871 0.3629 0.100 Uiso 1 1 calc R . .
C17 C 0.9577(3) 0.2256(4) 0.37236(11) 0.1052(9) Uani 1 1 d . . .
H17 H 0.9813 0.1175 0.3612 0.126 Uiso 1 1 calc R . .
C18 C 1.0485(3) 0.3428(5) 0.38826(11) 0.1079(11) Uani 1 1 d . . .
H18 H 1.1349 0.3139 0.3887 0.129 Uiso 1 1 calc R . .
C19 C 1.0147(3) 0.5012(5) 0.40353(11) 0.1161(11) Uani 1 1 d . . .
H19 H 1.0778 0.5810 0.4140 0.139 Uiso 1 1 calc R . .
C20 C 0.8848(2) 0.5459(4) 0.40359(8) 0.0937(8) Uani 1 1 d . . .
H20 H 0.8614 0.6547 0.4142 0.112 Uiso 1 1 calc R . .
C21 C 0.28993(18) 0.3033(3) 0.27800(8) 0.0517(5) Uani 1 1 d . . .
C22 C 0.20646(19) 0.3612(3) 0.23784(8) 0.0646(6) Uani 1 1 d . . .
H22 H 0.2145 0.4716 0.2247 0.077 Uiso 1 1 calc R . .
C23 C 0.1102(2) 0.2542(3) 0.21696(9) 0.0770(7) Uani 1 1 d . . .
H23 H 0.0524 0.2934 0.1900 0.092 Uiso 1 1 calc R . .
C24 C 0.0991(2) 0.0917(3) 0.23552(10) 0.0774(7) Uani 1 1 d . . .
H24 H 0.0341 0.0204 0.2211 0.093 Uiso 1 1 calc R . .
C25 C 0.1837(2) 0.0327(3) 0.27541(10) 0.0776(7) Uani 1 1 d . . .
H25 H 0.1766 -0.0786 0.2879 0.093 Uiso 1 1 calc R . .
C26 C 0.2794(2) 0.1396(3) 0.29696(8) 0.0654(6) Uani 1 1 d . . .
H26 H 0.3366 0.1009 0.3242 0.079 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
O1 C1 1.423(2) . ?
O1 C4 1.445(2) . ?
O2 C5 1.209(2) . ?
O3 C6 1.202(2) . ?
O4 C7 1.204(2) . ?
O5 C14 1.210(2) . ?
N C5 1.388(2) . ?
N C6 1.398(2) . ?
N C21 1.426(2) . ?
C1 C7 1.526(3) . ?
C1 C14 1.535(3) . ?
C1 C2 1.547(2) . ?
C2 C5 1.503(3) . ?
C2 C3 1.518(2) . ?
C2 H2 0.9800 . ?
C3 C6 1.505(3) . ?
C3 C4 1.553(2) . ?
C3 H3 0.9800 . ?
C4 C15 1.502(3) . ?
C4 H4 0.9800 . ?
C7 C8 1.467(3) . ?
C8 C13 1.374(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.457(3) . ?
C15 C16 1.362(3) . ?
C15 C20 1.369(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.368(2) . ?
C21 C26 1.373(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2114106
