#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101053.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_4101053
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056762h
_journal_year                    2006
_chemical_formula_sum            'C21 H28 N2 O7'
_chemical_formula_weight         420.45
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5448(3)
_cell_length_b                   17.5448(3)
_cell_length_c                   15.1596(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4666.43(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.197
_cod_database_code               4101053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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 0.79681(16) -0.13737(18) 0.9715(2) 0.0655(7) Uani 1 1 d . . .
O6 O 0.9001(3) 0.1162(3) 0.8305(6) 0.204(4) Uani 1 1 d . . .
O2 O 0.68680(14) -0.12631(15) 0.89362(16) 0.0735(7) Uani 1 1 d . . .
N2 N 0.79432(18) 0.01689(17) 0.8948(2) 0.0734(8) Uani 1 1 d . . .
O1 O 0.68814(15) -0.1560(2) 1.03915(18) 0.0972(10) Uani 1 1 d . . .
C5 C 0.72070(19) -0.13970(19) 0.9621(2) 0.0632(8) Uani 1 1 d . . .
O3 O 0.8245(2) -0.0448(2) 0.7695(2) 0.1084(11) Uani 1 1 d . . .
O7 O 0.8177(2) 0.17190(19) 0.7438(3) 0.1118(12) Uani 1 1 d . . .
C6 C 0.84774(19) -0.1187(2) 0.9003(3) 0.0707(9) Uani 1 1 d . . .
C9 C 0.8219(2) -0.0484(2) 0.8498(3) 0.0780(10) Uani 1 1 d . . .
C13 C 0.7694(3) 0.0810(2) 0.8430(4) 0.0868(12) Uani 1 1 d . . .
H13 H 0.737(3) 0.067(3) 0.794(4) 0.104 Uiso 1 1 d . . .
H10 H 0.818(3) -0.140(3) 1.026(4) 0.104 Uiso 1 1 d . . .
C10 C 0.7961(3) 0.0368(3) 0.9833(4) 0.0960(14) Uani 1 1 d . . .
C1 C 0.6066(2) -0.1636(3) 1.0515(3) 0.0821(11) Uani 1 1 d . . .
C20 C 0.8640(4) 0.4206(4) 0.7062(5) 0.1170(19) Uani 1 1 d . . .
H20 H 0.8388 0.4580 0.6740 0.140 Uiso 1 1 calc R . .
O4 O 0.8248(3) 0.0043(2) 1.0436(3) 0.1438(18) Uani 1 1 d . . .
C16 C 0.8890(3) 0.2914(2) 0.7297(3) 0.0905(14) Uani 1 1 d . . .
O5 O 0.7636(3) 0.1053(2) 0.9946(3) 0.1189(12) Uani 1 1 d . . .
C14 C 0.8400(3) 0.1255(3) 0.8055(4) 0.1043(15) Uani 1 1 d . . .
C8 C 0.8497(3) -0.1847(3) 0.8338(3) 0.1048(15) Uani 1 1 d . . .
H8A H 0.8763 -0.2272 0.8591 0.157 Uiso 1 1 calc R . .
H8B H 0.8754 -0.1685 0.7811 0.157 Uiso 1 1 calc R . .
H8C H 0.7985 -0.1996 0.8195 0.157 Uiso 1 1 calc R . .
C21 C 0.8549(3) 0.3498(3) 0.6870(4) 0.1039(15) Uani 1 1 d . . .
H21 H 0.8224 0.3379 0.6404 0.125 Uiso 1 1 calc R . .
C18 C 0.9475(3) 0.3851(4) 0.8225(4) 0.1129(18) Uani 1 1 d . . .
H18 H 0.9786 0.3993 0.8694 0.135 Uiso 1 1 calc R . .
C7 C 0.9264(2) -0.1060(4) 0.9373(4) 0.1035(15) Uani 1 1 d . . .
H7A H 0.9466 -0.1535 0.9584 0.155 Uiso 1 1 calc R . .
H7B H 0.9238 -0.0703 0.9851 0.155 Uiso 1 1 calc R . .
H7C H 0.9591 -0.0862 0.8919 0.155 Uiso 1 1 calc R . .
C11 C 0.7265(3) 0.1274(3) 0.9144(5) 0.1115(18) Uani 1 1 d . . .
H11 H 0.7351(6) 0.193(4) 0.9021(8) 0.134 Uiso 1 1 calc R . .
C15 C 0.8799(5) 0.2105(3) 0.6993(5) 0.148(3) Uani 1 1 d . . .
H15A H 0.8706 0.2101 0.6363 0.178 Uiso 1 1 calc R . .
H15B H 0.9269 0.1830 0.7102 0.178 Uiso 1 1 calc R . .
C17 C 0.9379(3) 0.3079(3) 0.8009(4) 0.1036(16) Uani 1 1 d . . .
H17 H 0.9626 0.2695 0.8320 0.124 Uiso 1 1 calc R . .
C19 C 0.9097(4) 0.4402(3) 0.7724(6) 0.119(2) Uani 1 1 d . . .
H19 H 0.9165 0.4915 0.7857 0.143 Uiso 1 1 calc R . .
C2 C 0.5974(4) -0.1760(7) 1.1479(5) 0.175(4) Uani 1 1 d . . .
H2A H 0.6132 -0.1312 1.1791 0.262 Uiso 1 1 calc R . .
H2B H 0.6282 -0.2185 1.1659 0.262 Uiso 1 1 calc R . .
H2C H 0.5449 -0.1865 1.1608 0.262 Uiso 1 1 calc R . .
C12 C 0.6437(4) 0.1097(7) 0.9222(8) 0.190(5) Uani 1 1 d . . .
H12A H 0.6269 0.1201 0.9812 0.284 Uiso 1 1 calc R . .
H12B H 0.6354 0.0569 0.9088 0.284 Uiso 1 1 calc R . .
H12C H 0.6156 0.1407 0.8814 0.284 Uiso 1 1 calc R . .
C4 C 0.5750(5) -0.2258(4) 0.9962(6) 0.157(3) Uani 1 1 d . . .
H4A H 0.5862 -0.2159 0.9353 0.236 Uiso 1 1 calc R . .
H4B H 0.5208 -0.2284 1.0042 0.236 Uiso 1 1 calc R . .
H4C H 0.5976 -0.2734 1.0133 0.236 Uiso 1 1 calc R . .
C3 C 0.5674(3) -0.0879(4) 1.0258(6) 0.140(3) Uani 1 1 d . . .
H3A H 0.5661 -0.0833 0.9628 0.210 Uiso 1 1 calc R . .
H3B H 0.5953 -0.0460 1.0504 0.210 Uiso 1 1 calc R . .
H3C H 0.5162 -0.0875 1.0484 0.210 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 C5 1.343(5) . ?
N1 C6 1.438(5) . ?
O6 C14 1.134(7) . ?
O2 C5 1.219(4) . ?
N2 C10 1.387(6) . ?
N2 C9 1.417(6) . ?
N2 C13 1.440(5) . ?
O1 C5 1.332(5) . ?
O1 C1 1.449(5) . ?
O3 C9 1.220(5) . ?
O7 C14 1.300(7) . ?
O7 C15 1.451(6) . ?
C6 C7 1.507(6) . ?
C6 C9 1.522(6) . ?
C6 C8 1.536(6) . ?
C13 C11 1.549(8) . ?
C13 C14 1.569(7) . ?
C10 O4 1.190(6) . ?
C10 O5 1.341(6) . ?
C1 C4 1.484(8) . ?
C1 C2 1.486(9) . ?
C1 C3 1.545(8) . ?
C20 C21 1.286(9) . ?
C20 C19 1.329(10) . ?
C16 C21 1.352(8) . ?
C16 C17 1.408(8) . ?
C16 C15 1.501(7) . ?
O5 C11 1.433(8) . ?
C18 C19 1.397(9) . ?
C18 C17 1.404(9) . ?
C11 C12 1.490(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659969
