#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100780.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_8100780
loop_
_publ_author_name
'Liu, L.'
'Warrener, R. N.'
'Russell, R. A.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of (13S*,13aR*)-2,3-dimethoxy-13-hydroxy-13a-methyl-
8-oxo-5,6,13,13a-tetrahydro-8H-dibenzo[a,g]quinolizine, C₂₀H₂₁NO₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              583
_journal_page_last               584
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C20 H21 N O4'
_chemical_formula_structural     ' C20 H21 N O4 '
_chemical_formula_sum            'C20 H21 N O4'
_chemical_formula_weight         339.39
_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                 95.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.521(2)
_cell_length_b                   23.257(2)
_cell_length_c                   9.784(2)
_cell_measurement_temperature    293
_cell_volume                     1703.3(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.323
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H21 N1 O4'
_cod_database_code               8100780
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +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
O2 O 0.1349(3) 0.82583(11) 0.7422(3) 0.0549(8) Uani 1 4 d . . .
O3 O 0.1889(3) 0.92130(12) 0.8770(3) 0.0551(8) Uani 1 4 d . . .
O8 O 1.0508(3) 0.91760(13) 0.3624(3) 0.0595(8) Uani 1 4 d . . .
O13 O 0.3497(3) 0.85566(12) 0.2911(3) 0.0525(7) Uani 1 4 d . . .
H13 H 0.2338 0.8808 0.3077 0.073 Uiso 1 4 d . . .
N7 N 0.7931(4) 0.89966(13) 0.4566(3) 0.0420(8) Uani 1 4 d . . .
C1 C 0.3754(5) 0.84647(16) 0.6007(4) 0.0421(9) Uani 1 4 d . . .
H1 H 0.3528 0.8129 0.5505 0.058(2) Uiso 1 4 calc R . .
C1a C 0.5162(5) 0.88234(15) 0.5697(4) 0.0383(8) Uani 1 4 d . . .
C2 C 0.2702(5) 0.85984(16) 0.7036(4) 0.0419(9) Uani 1 4 d . . .
C2a C 0.1185(6) 0.77018(19) 0.6868(6) 0.0767(14) Uani 1 4 d . . .
H2a H 0.2351 0.7539 0.6829 0.087(4) Uiso 1 4 calc R . .
H2b H 0.0580 0.7720 0.5959 0.087(4) Uiso 1 4 calc R . .
H2c H 0.0511 0.7466 0.7437 0.087(4) Uiso 1 4 calc R . .
C3 C 0.2994(5) 0.91129(16) 0.7758(3) 0.0407(9) Uani 1 4 d . . .
C3a C 0.2273(7) 0.97054(19) 0.9621(5) 0.0734(15) Uani 1 4 d . . .
H3a H 0.3538 0.9774 0.9719 0.087(4) Uiso 1 4 calc R . .
H3b H 0.1871 0.9638 1.0509 0.087(4) Uiso 1 4 calc R . .
H3c H 0.1669 1.0035 0.9208 0.087(4) Uiso 1 4 calc R . .
C4 C 0.4386(5) 0.94637(16) 0.7475(4) 0.0429(9) Uani 1 4 d . . .
H4 H 0.4596 0.9802 0.7972 0.058(2) Uiso 1 4 calc R . .
C4a C 0.5501(5) 0.93206(15) 0.6447(3) 0.0387(9) Uani 1 4 d . . .
C5 C 0.7127(5) 0.96759(16) 0.6264(4) 0.0474(10) Uani 1 4 d . . .
H5a H 0.7527 0.9870 0.7117 0.073(3) Uiso 1 4 calc R . .
H5b H 0.6846 0.9965 0.5562 0.073(3) Uiso 1 4 calc R . .
C6 C 0.8583(5) 0.92812(18) 0.5845(4) 0.0485(10) Uani 1 4 d . . .
H6a H 0.9648 0.9502 0.5717 0.073(3) Uiso 1 4 calc R . .
H6b H 0.8883 0.8997 0.6556 0.073(3) Uiso 1 4 calc R . .
C8 C 0.8971(5) 0.89945(16) 0.3501(4) 0.0424(9) Uani 1 4 d . . .
C8a C 0.8109(5) 0.87825(14) 0.2160(4) 0.0391(9) Uani 1 4 d . . .
C9 C 0.9165(5) 0.86805(16) 0.1090(4) 0.0481(10) Uani 1 4 d . . .
H9 H 1.0398 0.8725 0.1237 0.058(2) Uiso 1 4 calc R . .
C10 C 0.8394(5) 0.85148(17) -0.0180(4) 0.0492(10) Uani 1 4 d . . .
H10 H 0.9103 0.8448 -0.0892 0.058(2) Uiso 1 4 calc R . .
C11 C 0.6568(5) 0.84480(17) -0.0397(4) 0.0508(10) Uani 1 4 d . . .
H11 H 0.6045 0.8339 -0.1258 0.058(2) Uiso 1 4 calc R . .
C12 C 0.5499(5) 0.85438(16) 0.0671(4) 0.0470(9) Uani 1 4 d . . .
H12 H 0.4268 0.8495 0.0521 0.058(2) Uiso 1 4 calc R . .
C12a C 0.6266(5) 0.87106(14) 0.1947(4) 0.0377(8) Uani 1 4 d . . .
C13 C 0.5166(4) 0.88392(16) 0.3139(3) 0.0388(9) Uani 1 4 d . . .
H13 H 0.4953 0.9255 0.3166 0.073(3) Uiso 1 4 calc R . .
C13a C 0.6235(4) 0.86593(14) 0.4495(4) 0.0373(8) Uani 1 4 d . . .
C13b C 0.6662(5) 0.80127(16) 0.4525(4) 0.0534(10) Uani 1 4 d . . .
H13a H 0.7407 0.7923 0.5350 0.087(4) Uiso 1 4 calc R . .
H13b H 0.7274 0.7914 0.3741 0.087(4) Uiso 1 4 calc R . .
H13c H 0.5570 0.7797 0.4504 0.087(4) Uiso 1 4 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
O2 C2 1.371(4) . ?
O2 C2A 1.404(5) . ?
O3 C3 1.373(4) . ?
O3 C3A 1.429(5) . ?
O8 C8 1.226(4) . ?
O13 C13 1.415(4) . ?
N7 C8 1.363(4) . ?
N7 C6 1.458(5) . ?
N7 C13A 1.493(4) . ?
C1 C2 1.375(5) . ?
C1 C1A 1.404(5) . ?
C1A C4A 1.380(5) . ?
C1A C13A 1.537(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.377(5) . ?
C4 C4A 1.410(5) . ?
C4A C5 1.501(5) . ?
C5 C6 1.516(5) . ?
C8 C8A 1.490(5) . ?
C8A C12A 1.391(5) . ?
C8A C9 1.394(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.378(5) . ?
C11 C12 1.397(5) . ?
C12 C12A 1.379(5) . ?
C12A C13 1.523(5) . ?
C13 C13A 1.541(5) . ?
C13A C13B 1.537(5) . ?
