#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062010.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_4062010
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C20 H21 N O4'
_chemical_formula_weight         339.38
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9844(11)
_cell_length_b                   14.5392(14)
_cell_length_c                   19.9966(18)
_cell_measurement_temperature    133(2)
_cell_volume                     3484.3(6)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.294
_cod_database_code               4062010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
O1 O 0.31137(7) 0.72230(6) 0.28853(4) 0.0247(2) Uani 1 1 d . . .
C1 C 0.25970(10) 0.49110(8) 0.32446(6) 0.0195(3) Uani 1 1 d . . .
C2 C 0.26676(11) 0.41825(9) 0.36432(6) 0.0257(3) Uani 1 1 d . . .
H2A H 0.3052 0.4227 0.4057 0.031 Uiso 1 1 calc R . .
H2B H 0.2334 0.3617 0.3514 0.031 Uiso 1 1 calc R . .
N2 N 0.30570(8) 0.57898(7) 0.33784(5) 0.0190(2) Uani 1 1 d . . .
C3 C 0.28087(10) 0.64215(9) 0.28816(6) 0.0185(3) Uani 1 1 d . . .
C3A C 0.21452(10) 0.59106(8) 0.23829(6) 0.0184(3) Uani 1 1 d . . .
C4 C 0.16969(10) 0.61903(8) 0.17684(6) 0.0193(3) Uani 1 1 d . . .
C5 C 0.11495(10) 0.55380(9) 0.13815(6) 0.0209(3) Uani 1 1 d . . .
C6 C 0.10757(10) 0.46120(9) 0.15956(6) 0.0215(3) Uani 1 1 d . . .
C7 C 0.15232(10) 0.43346(9) 0.22044(6) 0.0220(3) Uani 1 1 d . . .
H7 H 0.1475 0.3714 0.2350 0.026 Uiso 1 1 calc R . .
C7A C 0.20439(10) 0.50030(8) 0.25911(6) 0.0192(3) Uani 1 1 d . . .
O2 O 0.18162(7) 0.70667(6) 0.15257(4) 0.0237(2) Uani 1 1 d . . .
C8 C 0.11377(12) 0.77357(9) 0.18577(7) 0.0317(3) Uani 1 1 d . . .
H8A H 0.0349 0.7581 0.1795 0.038 Uiso 1 1 calc R . .
H8B H 0.1286 0.8346 0.1669 0.038 Uiso 1 1 calc R . .
H8C H 0.1314 0.7739 0.2336 0.038 Uiso 1 1 calc R . .
O3 O 0.06293(7) 0.57973(6) 0.07989(4) 0.0254(2) Uani 1 1 d . . .
C9 C 0.12998(12) 0.56859(10) 0.02111(6) 0.0298(3) Uani 1 1 d . . .
H9A H 0.1882 0.6159 0.0203 0.036 Uiso 1 1 calc R . .
H9B H 0.0829 0.5746 -0.0187 0.036 Uiso 1 1 calc R . .
H9C H 0.1648 0.5076 0.0216 0.036 Uiso 1 1 calc R . .
O4 O 0.05427(8) 0.40462(6) 0.11612(4) 0.0289(2) Uani 1 1 d . . .
C10 C 0.04197(12) 0.30993(9) 0.13494(7) 0.0304(3) Uani 1 1 d . . .
H10A H 0.1159 0.2819 0.1401 0.036 Uiso 1 1 calc R . .
H10B H 0.0003 0.2771 0.1002 0.036 Uiso 1 1 calc R . .
H10C H 0.0014 0.3061 0.1774 0.036 Uiso 1 1 calc R . .
C11 C 0.36291(10) 0.60265(8) 0.39850(6) 0.0178(3) Uani 1 1 d . . .
C12 C 0.47579(10) 0.57961(8) 0.40487(6) 0.0209(3) Uani 1 1 d . . .
C13 C 0.52869(11) 0.60251(9) 0.46446(7) 0.0262(3) Uani 1 1 d . . .
H13 H 0.6051 0.5871 0.4705 0.031 Uiso 1 1 calc R . .
C14 C 0.47189(11) 0.64726(9) 0.51488(7) 0.0288(3) Uani 1 1 d . . .
H14 H 0.5097 0.6628 0.5551 0.035 Uiso 1 1 calc R . .
C15 C 0.36065(11) 0.66971(9) 0.50742(6) 0.0263(3) Uani 1 1 d . . .
H15 H 0.3227 0.7006 0.5425 0.032 Uiso 1 1 calc R . .
C16 C 0.30365(10) 0.64754(8) 0.44900(6) 0.0211(3) Uani 1 1 d . . .
C17 C 0.53800(11) 0.53412(10) 0.34861(7) 0.0320(3) Uani 1 1 d . . .
H17A H 0.6125 0.5161 0.3641 0.038 Uiso 1 1 calc R . .
H17B H 0.5450 0.5772 0.3112 0.038 Uiso 1 1 calc R . .
H17C H 0.4971 0.4794 0.3339 0.038 Uiso 1 1 calc R . .
C18 C 0.18247(11) 0.67196(10) 0.44013(7) 0.0307(3) Uani 1 1 d . . .
H18A H 0.1521 0.6942 0.4827 0.037 Uiso 1 1 calc R . .
H18B H 0.1409 0.6174 0.4258 0.037 Uiso 1 1 calc R . .
H18C H 0.1754 0.7202 0.4062 0.037 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 C3 1.2214(14) . ?
C1 C2 1.3283(17) . ?
C1 N2 1.4171(15) . ?
C1 C7A 1.4713(17) . ?
N2 C3 1.3853(15) . ?
N2 C11 1.4352(15) . ?
C3 C3A 1.4760(16) . ?
C3A C7A 1.3891(16) . ?
C3A C4 1.4013(17) . ?
C4 O2 1.3710(14) . ?
C4 C5 1.3886(17) . ?
C5 O3 1.3741(14) . ?
C5 C6 1.4157(17) . ?
C6 O4 1.3562(14) . ?
C6 C7 1.3900(17) . ?
C7 C7A 1.3898(17) . ?
O2 C8 1.4311(15) . ?
O3 C9 1.4330(15) . ?
O4 C10 1.4349(15) . ?
C11 C16 1.3965(17) . ?
C11 C12 1.3995(17) . ?
C12 C13 1.3902(17) . ?
C12 C17 1.5030(18) . ?
C13 C14 1.3795(19) . ?
C14 C15 1.3805(19) . ?
C15 C16 1.3910(18) . ?
C16 C18 1.5056(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21158500
