#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020189.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_4020189
loop_
_publ_author_name
'Lei Wang'
'Yan Zhang'
'Hua-You Hu'
'Hoong Kun Fun'
'Jian-Hua Xu'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3850
_journal_page_last               3858
_journal_paper_doi               10.1021/jo047870+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C26 H17 N O3'
_chemical_formula_sum            'C26 H17 N O3'
_chemical_formula_weight         391.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.284(1)
_cell_angle_beta                 99.774(1)
_cell_angle_gamma                102.644(1)
_cell_formula_units_Z            2
_cell_length_a                   8.5729(4)
_cell_length_b                   9.3557(4)
_cell_length_c                   13.7085(6)
_cell_measurement_temperature    233(2)
_cell_volume                     991.32(8)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4020189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.6266(2) 0.1992(2) 0.04026(14) 0.0379(5) Uani 1 1 d . . .
O1 O 0.4220(2) 0.3275(2) 0.05542(13) 0.0551(5) Uani 1 1 d . . .
O2 O 0.7559(3) 0.1425(3) -0.08980(15) 0.0912(9) Uani 1 1 d . . .
O3 O 0.6362(2) 0.4301(2) 0.44928(13) 0.0571(5) Uani 1 1 d . . .
C1 C 0.5183(3) 0.2707(2) 0.09269(17) 0.0362(5) Uani 1 1 d . . .
C2 C 0.7232(3) 0.1469(2) 0.11004(17) 0.0379(5) Uani 1 1 d . . .
C3 C 0.8388(3) 0.0669(3) 0.0919(2) 0.0506(7) Uani 1 1 d . . .
H3A H 0.8628 0.0381 0.0263 0.061 Uiso 1 1 calc R . .
C4 C 0.9181(3) 0.0307(3) 0.1743(2) 0.0604(8) Uani 1 1 d . . .
H4A H 0.9965 -0.0233 0.1638 0.072 Uiso 1 1 calc R . .
C5 C 0.8831(3) 0.0729(4) 0.2711(2) 0.0594(7) Uani 1 1 d . . .
H5A H 0.9394 0.0487 0.3255 0.071 Uiso 1 1 calc R . .
C6 C 0.7656(3) 0.1506(3) 0.2889(2) 0.0502(7) Uani 1 1 d . . .
H6A H 0.7411 0.1776 0.3543 0.060 Uiso 1 1 calc R . .
C7 C 0.6849(3) 0.1878(2) 0.20742(17) 0.0354(5) Uani 1 1 d . . .
C8 C 0.5551(3) 0.2644(2) 0.20089(16) 0.0341(5) Uani 1 1 d . . .
C9 C 0.4742(3) 0.3201(2) 0.27330(17) 0.0361(5) Uani 1 1 d . . .
C10 C 0.5229(3) 0.3243(2) 0.38682(16) 0.0367(5) Uani 1 1 d . . .
C11 C 0.4229(3) 0.2002(2) 0.41532(16) 0.0356(5) Uani 1 1 d . . .
C12 C 0.3192(3) 0.0644(3) 0.33816(17) 0.0406(6) Uani 1 1 d . . .
H12A H 0.3090 0.0520 0.2673 0.049 Uiso 1 1 calc R . .
C13 C 0.2310(3) -0.0527(3) 0.36569(19) 0.0496(6) Uani 1 1 d . . .
H13A H 0.1640 -0.1453 0.3137 0.060 Uiso 1 1 calc R . .
C14 C 0.2427(4) -0.0318(3) 0.4709(2) 0.0558(7) Uani 1 1 d . . .
H14A H 0.1806 -0.1095 0.4896 0.067 Uiso 1 1 calc R . .
C15 C 0.3445(3) 0.1019(3) 0.5478(2) 0.0551(7) Uani 1 1 d . . .
H15A H 0.3517 0.1144 0.6184 0.066 Uiso 1 1 calc R . .
C16 C 0.4369(3) 0.2186(3) 0.52142(18) 0.0481(6) Uani 1 1 d . . .
H16A H 0.5079 0.3086 0.5739 0.058 Uiso 1 1 calc R . .
C17 C 0.3416(3) 0.3830(3) 0.25510(18) 0.0400(6) Uani 1 1 d . . .
C18 C 0.2260(3) 0.4358(3) 0.25217(19) 0.0427(6) Uani 1 1 d . . .
C19 C 0.0901(3) 0.4987(3) 0.24789(19) 0.0426(6) Uani 1 1 d . . .
C20 C 0.0166(3) 0.5208(3) 0.1570(2) 0.0562(7) Uani 1 1 d . . .
H20A H 0.0563 0.4931 0.0971 0.067 Uiso 1 1 calc R . .
C21 C -0.1140(4) 0.5831(4) 0.1552(3) 0.0685(9) Uani 1 1 d . . .
H21A H -0.1610 0.5994 0.0946 0.082 Uiso 1 1 calc R . .
C22 C -0.1755(3) 0.6215(3) 0.2421(3) 0.0677(9) Uani 1 1 d . . .
H22A H -0.2655 0.6619 0.2399 0.081 Uiso 1 1 calc R . .
C23 C -0.1054(3) 0.6009(3) 0.3322(3) 0.0624(8) Uani 1 1 d . . .
H23A H -0.1469 0.6286 0.3914 0.075 Uiso 1 1 calc R . .
C24 C 0.0255(3) 0.5397(3) 0.3359(2) 0.0496(6) Uani 1 1 d . . .
H24A H 0.0719 0.5252 0.3973 0.060 Uiso 1 1 calc R . .
C25 C 0.6485(3) 0.1953(3) -0.05877(17) 0.0496(6) Uani 1 1 d . . .
C26 C 0.5449(4) 0.2588(4) -0.1222(2) 0.0650(8) Uani 1 1 d . . .
H26A H 0.4307 0.2036 -0.1352 0.097 Uiso 1 1 calc R . .
H26B H 0.5740 0.2464 -0.1883 0.097 Uiso 1 1 calc R . .
H26C H 0.5625 0.3677 -0.0845 0.097 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
N1 C25 1.393(3) . ?
N1 C2 1.424(3) . ?
N1 C1 1.427(3) . ?
O1 C1 1.198(3) . ?
O2 C25 1.216(3) . ?
O3 C10 1.204(3) . ?
C1 C8 1.484(3) . ?
C2 C3 1.379(3) . ?
C2 C7 1.392(3) . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.386(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.453(3) . ?
C8 C9 1.350(3) . ?
C9 C17 1.409(3) . ?
C9 C10 1.528(3) . ?
C10 C11 1.477(3) . ?
C11 C12 1.382(3) . ?
C11 C16 1.394(3) . ?
C12 C13 1.376(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.365(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.200(3) . ?
C18 C19 1.416(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.397(3) . ?
C20 C21 1.371(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.367(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.365(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.367(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.474(4) . ?
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 9432849
