#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100467.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_4100467
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0508323
_journal_year                    2005
_chemical_formula_moiety         'C20 H18 N2 O2 '
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.37
_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
_cell_angle_beta                 99.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3455(6)
_cell_length_b                   11.4513(8)
_cell_length_c                   14.9049(8)
_cell_measurement_temperature    263.1
_cell_volume                     1575.1(2)
_exptl_crystal_density_diffrn    1.342
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H18 N2 O2 '
_cod_database_code               4100467
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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
O(1) O 0.3883(2) 0.0136(2) 0.0986(1) 0.0475(7) Uani 1.00 1 d . . .
O(2) O 0.1159(3) 0.0134(3) 0.4017(1) 0.0538(8) Uani 1.00 1 d . . .
N(1) N -0.0025(3) -0.2302(3) 0.0120(2) 0.060(1) Uani 1.00 1 d . . .
N(2) N 0.5039(3) -0.2329(3) 0.4885(2) 0.067(1) Uani 1.00 1 d . . .
C(1) C -0.0537(3) -0.0413(3) 0.2337(2) 0.051(1) Uani 1.00 1 d . . .
C(2) C -0.0553(3) -0.1794(3) 0.2494(2) 0.0530(9) Uani 1.00 1 d . . .
C(3) C 0.0926(3) -0.2294(2) 0.2478(2) 0.0357(7) Uani 1.00 1 d . . .
C(4) C 0.1563(3) -0.2445(3) 0.1694(2) 0.0446(8) Uani 1.00 1 d . . .
C(5) C 0.3050(3) -0.2492(3) 0.1687(2) 0.0395(7) Uani 1.00 1 d . . .
C(6) C 0.3979(3) -0.2354(3) 0.2498(2) 0.0413(7) Uani 1.00 1 d . . .
C(7) C 0.3408(3) -0.2481(2) 0.3315(2) 0.0356(6) Uani 1.00 1 d . . .
C(8) C 0.1891(3) -0.2440(3) 0.3279(2) 0.0411(8) Uani 1.00 1 d . . .
C(9) C 0.5462(3) -0.1823(2) 0.2502(2) 0.0398(7) Uani 1.00 1 d . . .
C(10) C 0.5517(2) -0.0453(3) 0.2658(2) 0.0353(7) Uani 1.00 1 d . . .
C(11) C 0.4050(3) 0.0082(2) 0.2586(2) 0.0323(6) Uani 1.00 1 d . . .
C(12) C 0.3175(3) 0.0191(3) 0.1729(2) 0.0380(7) Uani 1.00 1 d . . .
C(13) C 0.1648(3) 0.0209(3) 0.1637(2) 0.0365(7) Uani 1.00 1 d . . .
C(14) C 0.1018(3) 0.0086(3) 0.2449(2) 0.0409(8) Uani 1.00 1 d . . .
C(15) C 0.1864(3) 0.0203(3) 0.3281(2) 0.0378(7) Uani 1.00 1 d . . .
C(16) C 0.3362(3) 0.0205(3) 0.3317(2) 0.0382(7) Uani 1.00 1 d . . .
C(17) C 0.0643(3) -0.2423(3) 0.0809(2) 0.0403(7) Uani 1.00 1 d . . .
C(18) C 0.4311(4) -0.2374(3) 0.4168(2) 0.053(1) Uani 1.00 1 d . . .
C(19) C 0.3008(4) 0.0209(4) 0.0120(2) 0.057(1) Uani 1.00 1 d . . .
C(20) C 0.1964(4) 0.0229(4) 0.4906(2) 0.056(1) Uani 1.00 1 d . . .
H(1) H -0.1136(3) -0.0299(3) 0.1659(2) 0.061(1) Uiso 1.00 1 c . . .
H(2) H -0.1058(3) -0.0163(3) 0.2824(2) 0.062(1) Uiso 1.00 1 c . . .
H(3) H -0.1245(3) -0.2070(3) 0.1998(2) 0.064(1) Uiso 1.00 1 c . . .
H(4) H -0.0744(3) -0.1874(3) 0.3099(2) 0.064(1) Uiso 1.00 1 c . . .
H(5) H 0.3404(3) -0.2295(3) 0.1113(2) 0.047(1) Uiso 1.00 1 c . . .
H(6) H 0.1592(3) -0.2583(3) 0.3873(2) 0.051(1) Uiso 1.00 1 c . . .
H(7) H 0.6197(3) -0.2129(2) 0.3003(2) 0.050(1) Uiso 1.00 1 c . . .
H(8) H 0.5988(3) -0.2035(2) 0.1956(2) 0.050(1) Uiso 1.00 1 c . . .
H(9) H 0.5977(2) -0.0268(3) 0.3223(2) 0.043(1) Uiso 1.00 1 c . . .
H(10) H 0.6154(2) -0.0042(3) 0.2263(2) 0.043(1) Uiso 1.00 1 c . . .
H(11) H 0.1063(3) 0.0214(3) 0.1095(2) 0.045(1) Uiso 1.00 1 c . . .
H(12) H 0.3991(3) 0.0178(3) 0.3948(2) 0.046(1) Uiso 1.00 1 c . . .
H(13) H 0.3606(4) 0.0271(4) -0.0337(2) 0.070(1) Uiso 1.00 1 c . . .
H(14) H 0.2400(4) 0.0877(4) 0.0100(2) 0.070(1) Uiso 1.00 1 c . . .
H(15) H 0.2427(4) -0.0473(4) 0.0019(2) 0.069(1) Uiso 1.00 1 c . . .
H(16) H 0.2577(4) 0.0828(4) 0.4965(2) 0.068(1) Uiso 1.00 1 c . . .
H(17) H 0.2653(4) -0.0570(4) 0.4997(2) 0.068(1) Uiso 1.00 1 c . . .
H(18) H 0.1293(4) 0.0145(4) 0.5324(2) 0.068(1) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O(1) C(12) 1.379(4) yes . .
O(1) C(19) 1.417(3) yes . .
O(2) C(15) 1.368(4) yes . .
O(2) C(20) 1.422(3) yes . .
N(1) C(17) 1.124(4) yes . .
N(2) C(18) 1.174(4) yes . .
C(1) C(2) 1.599(5) yes . .
C(1) C(14) 1.546(4) yes . .
C(1) H(1) 1.083(5) no . .
C(1) H(2) 0.979(5) no . .
C(2) C(3) 1.500(4) yes . .
C(2) H(3) 0.955(4) no . .
C(2) H(4) 0.950(5) no . .
C(3) C(4) 1.402(5) yes . .
C(3) C(8) 1.389(4) yes . .
C(4) C(5) 1.392(4) yes . .
C(4) C(17) 1.456(4) yes . .
C(5) C(6) 1.382(4) yes . .
C(5) H(5) 0.991(4) no . .
C(6) C(7) 1.411(4) yes . .
C(6) C(9) 1.513(4) yes . .
C(7) C(8) 1.411(4) yes . .
C(7) C(18) 1.416(4) yes . .
C(8) H(6) 0.984(4) no . .
C(9) C(10) 1.586(4) yes . .
C(9) H(7) 0.995(3) no . .
C(9) H(8) 1.045(4) no . .
C(10) C(11) 1.490(3) yes . .
C(10) H(9) 0.908(4) no . .
C(10) H(10) 1.016(4) no . .
C(11) C(12) 1.409(4) yes . .
C(11) C(16) 1.356(4) yes . .
C(12) C(13) 1.412(4) yes . .
C(13) C(14) 1.433(4) yes . .
C(13) H(11) 0.901(4) no . .
C(14) C(15) 1.369(4) yes . .
C(15) C(16) 1.393(4) yes . .
C(16) H(12) 1.029(4) no . .
C(19) H(13) 0.950(5) no . .
C(19) H(14) 0.950(5) no . .
C(19) H(15) 0.950(5) no . .
C(20) H(16) 0.889(5) no . .
C(20) H(17) 1.115(5) no . .
C(20) H(18) 0.955(5) no . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 126781
