#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020302.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_4020302
loop_
_publ_author_name
'Johannes Schütz'
'Petra Windisch'
'Elka Kristeva'
'Klaus Wurst'
'Karl-Hans Ongania'
'Ulrike E. I. Horvath'
'Herwig Schottenberger'
'Gerhard Laus'
'Helmut Schmidhammer'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5323
_journal_page_last               5326
_journal_paper_doi               10.1021/jo050362v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H35 N3 O4'
_chemical_formula_weight         501.61
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                103.344(2)
_cell_angle_beta                 93.196(2)
_cell_angle_gamma                94.762(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2678(2)
_cell_length_b                   9.5184(3)
_cell_length_c                   9.6290(3)
_cell_measurement_temperature    233(2)
_cell_volume                     643.96(3)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.293
_cod_database_code               4020302
loop_
_symmetry_equiv_pos_as_xyz
'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
O1 O 1.64867(17) 1.72557(15) 0.30869(14) 0.0461(3) Uani 1 1 d . . .
O2 O 1.46337(14) 1.45186(12) 0.16522(12) 0.0322(3) Uani 1 1 d . . .
O3 O 0.93693(15) 1.22906(13) -0.06603(14) 0.0378(3) Uani 1 1 d . . .
O4 O 0.89762(17) 1.16618(14) -0.42061(13) 0.0404(3) Uani 1 1 d D . .
H4A H 1.006(3) 1.172(3) -0.466(3) 0.080(8) Uiso 1 1 d D . .
H4B H 0.915(4) 1.252(2) -0.343(2) 0.082(8) Uiso 1 1 d D . .
N1 N 0.94604(19) 1.44407(15) -0.22093(14) 0.0338(3) Uani 1 1 d . . .
N2 N 1.2388(2) 1.19355(17) 0.44746(15) 0.0362(3) Uani 1 1 d . . .
N3 N 1.5432(2) 1.19636(16) 0.47477(15) 0.0362(3) Uani 1 1 d . . .
H3N H 1.662(4) 1.182(3) 0.514(3) 0.075(8) Uiso 1 1 d . . .
C1 C 1.1982(3) 1.81734(19) 0.16477(19) 0.0393(4) Uani 1 1 d . . .
H1 H 1.1309 1.8981 0.1684 0.047 Uiso 1 1 calc . . .
C2 C 1.3722(3) 1.83546(19) 0.23818(19) 0.0405(4) Uani 1 1 d . . .
H2 H 1.4212 1.9293 0.2878 0.049 Uiso 1 1 calc . . .
C3 C 1.4767(2) 1.71934(19) 0.24086(17) 0.0348(4) Uani 1 1 d . . .
C4 C 1.3956(2) 1.58407(18) 0.16782(17) 0.0308(4) Uani 1 1 d . . .
C5 C 1.3011(2) 1.34219(17) 0.11443(17) 0.0284(3) Uani 1 1 d . . .
H5 H 1.3429 1.2513 0.0581 0.034 Uiso 1 1 calc . . .
C6 C 1.2063(2) 1.31237(19) 0.24141(17) 0.0309(3) Uani 1 1 d . . .
C7 C 1.0303(2) 1.3374(2) 0.25888(18) 0.0370(4) Uani 1 1 d . . .
H7 H 0.9773 1.3135 0.3383 0.044 Uiso 1 1 calc . . .
C8 C 0.9102(2) 1.4004(2) 0.16260(19) 0.0396(4) Uani 1 1 d . . .
H8A H 0.9102 1.5046 0.2039 0.048 Uiso 1 1 calc . . .
H8B H 0.7829 1.3558 0.1580 0.048 Uiso 1 1 calc . . .
C9 C 0.8879(2) 1.48198(18) -0.07324(18) 0.0328(4) Uani 1 1 d . . .
H9 H 0.7517 1.4601 -0.0795 0.039 Uiso 1 1 calc . . .
C10 C 0.9323(2) 1.6448(2) 0.00565(18) 0.0372(4) Uani 1 1 d . . .
H10A H 0.9231 1.7041 -0.0647 0.045 Uiso 1 1 calc . . .
H10B H 0.8384 1.6714 0.0737 0.045 Uiso 1 1 calc . . .
C11 C 1.1221(2) 1.68065(18) 0.08574(17) 0.0333(4) Uani 1 1 d . . .
C12 C 1.2289(2) 1.56863(18) 0.08926(16) 0.0295(3) Uani 1 1 d . . .
C13 C 1.1823(2) 1.41183(17) 0.01568(16) 0.0271(3) Uani 1 1 d . . .
C14 C 0.9728(2) 1.37797(18) 0.01048(17) 0.0302(3) Uani 1 1 d . . .
C15 C 1.2470(2) 1.38261(18) -0.13706(16) 0.0308(4) Uani 1 1 d . . .
H15A H 1.3809 1.4085 -0.1326 0.037 Uiso 1 1 calc . . .
H15B H 1.2218 1.2790 -0.1827 0.037 Uiso 1 1 calc . . .
C16 C 1.1477(2) 1.47029(19) -0.22617(17) 0.0351(4) Uani 1 1 d . . .
H16A H 1.1872 1.5738 -0.1890 0.042 Uiso 1 1 calc . . .
H16B H 1.1801 1.4424 -0.3256 0.042 Uiso 1 1 calc . . .
C17 C 0.8474(3) 1.5152(2) -0.3169(2) 0.0448(5) Uani 1 1 d . . .
H17A H 0.7151 1.4965 -0.3114 0.067 Uiso 1 1 calc . . .
H17B H 0.8786 1.4775 -0.4142 0.067 Uiso 1 1 calc . . .
H17C H 0.8829 1.6189 -0.2889 0.067 Uiso 1 1 calc . . .
C18 C 1.7353(3) 1.8659(3) 0.3789(3) 0.0625(6) Uani 1 1 d . . .
H18A H 1.8592 1.8572 0.4168 0.094 Uiso 1 1 calc R . .
H18B H 1.6633 1.9091 0.4566 0.094 Uiso 1 1 calc R . .
H18C H 1.7423 1.9269 0.3110 0.094 Uiso 1 1 calc R . .
C19 C 1.3169(2) 1.25583(18) 0.34519(16) 0.0296(3) Uani 1 1 d . . .
C20 C 1.3800(2) 1.1607(2) 0.52145(18) 0.0378(4) Uani 1 1 d . . .
H20 H 1.3674 1.1168 0.5989 0.045 Uiso 1 1 calc . . .
C21 C 1.5049(2) 1.2572(2) 0.36201(18) 0.0375(4) Uani 1 1 d . . .
H21 H 1.5916 1.2931 0.3067 0.045 Uiso 1 1 calc . . .
C22 C 0.7509(3) 1.1621(2) -0.0859(2) 0.0473(5) Uani 1 1 d . . .
H22A H 0.7050 1.1451 -0.1866 0.057 Uiso 1 1 calc . . .
H22B H 0.6707 1.2259 -0.0277 0.057 Uiso 1 1 calc . . .
C23 C 0.7475(3) 1.0224(2) -0.0424(3) 0.0583(6) Uani 1 1 d . . .
H23A H 0.8146 1.0391 0.0520 0.070 Uiso 1 1 calc . . .
H23B H 0.8137 0.9553 -0.1103 0.070 Uiso 1 1 calc . . .
C24 C 0.5528(3) 0.9500(2) -0.0354(3) 0.0549(5) Uani 1 1 d . . .
H24A H 0.5651 0.8685 0.0097 0.066 Uiso 1 1 calc . . .
H24B H 0.4847 1.0202 0.0276 0.066 Uiso 1 1 calc . . .
C25 C 0.4365(3) 0.8938(2) -0.1758(2) 0.0473(5) Uani 1 1 d . . .
C26 C 0.2631(3) 0.9392(2) -0.1961(3) 0.0540(5) Uani 1 1 d . . .
H26 H 0.2195 1.0095 -0.1233 0.065 Uiso 1 1 calc . . .
C27 C 0.1525(3) 0.8827(3) -0.3220(3) 0.0676(7) Uani 1 1 d . . .
H27 H 0.0358 0.9159 -0.3345 0.081 Uiso 1 1 calc . . .
C28 C 0.2132(4) 0.7786(3) -0.4282(3) 0.0764(8) Uani 1 1 d . . .
H28 H 0.1382 0.7398 -0.5134 0.092 Uiso 1 1 calc . . .
C29 C 0.3845(4) 0.7310(3) -0.4095(3) 0.0781(8) Uani 1 1 d . . .
H29 H 0.4267 0.6589 -0.4813 0.094 Uiso 1 1 calc . . .
C30 C 0.4937(3) 0.7898(3) -0.2850(3) 0.0638(6) Uani 1 1 d . . .
H30 H 0.6114 0.7579 -0.2741 0.077 Uiso 1 1 calc . . .
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 C3 1.368(2) . ?
O1 C18 1.426(3) . ?
O2 C4 1.384(2) . ?
O2 C5 1.4882(19) . ?
O3 C22 1.429(2) . ?
O3 C14 1.434(2) . ?
O4 H4A 0.927(17) . ?
O4 H4B 0.961(17) . ?
N1 C17 1.456(2) . ?
N1 C16 1.472(2) . ?
N1 C9 1.479(2) . ?
N2 C20 1.316(2) . ?
N2 C19 1.385(2) . ?
N3 H3N 0.96(3) . ?
N3 C20 1.337(2) . ?
N3 C21 1.369(2) . ?
C1 C2 1.392(3) . ?
C1 C11 1.398(2) . ?
C2 C3 1.396(3) . ?
C3 C4 1.382(2) . ?
C4 C12 1.371(2) . ?
C5 C6 1.508(2) . ?
C5 C13 1.544(2) . ?
C6 C7 1.333(2) . ?
C6 C19 1.472(2) . ?
C7 C8 1.494(2) . ?
C8 C14 1.531(2) . ?
C9 C14 1.557(2) . ?
C9 C10 1.558(2) . ?
C10 C11 1.515(2) . ?
C11 C12 1.375(2) . ?
C12 C13 1.498(2) . ?
C13 C14 1.526(2) . ?
C13 C15 1.540(2) . ?
C15 C16 1.521(2) . ?
C19 C21 1.365(2) . ?
C22 C23 1.482(3) . ?
C23 C24 1.534(3) . ?
C24 C25 1.514(3) . ?
C25 C30 1.376(3) . ?
C25 C26 1.384(3) . ?
C26 C27 1.386(4) . ?
C27 C28 1.371(4) . ?
C28 C29 1.376(4) . ?
C29 C30 1.375(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176479
