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#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100279.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_8100279
loop_
_publ_author_name
'Sobarzo-Sánchez, Eduardo'
'Cassels, Bruce K.'
'Castedo, Luis'
'Valencia-Matarranz, Laura'
_publ_section_title
;
Crystal structure of 5-methoxy-2,3-dihydro-7H-dibenzo[de,h]quinolin-
7-one, C₁₇H₁₃NO₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_page_last               84
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C17 H13 N1 O2'
_chemical_formula_structural     'C17 H13 N O2'
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.28
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.564(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0336(5)
_cell_length_b                   13.9640(19)
_cell_length_c                   9.0254(15)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     1.54184
_cell_volume                     627.31(15)
_diffrn_ambient_temperature      293(2)
_refine_diff_density_rms         0.054
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C17 H13 N1 O2'
_cod_database_code               8100279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0519(5) 0.95718(19) 0.6187(3) 0.0688(8) Uani 1 2 a d . . .
C2 C 0.1108(10) 1.0407(3) 0.6662(6) 0.1046(17) Uani 1 2 a d . . .
H2A H 0.1306 1.0774 0.5773 0.126 Uiso 1 2 a calc R . .
H2B H 0.0105 1.0801 0.7269 0.126 Uiso 1 2 a calc R . .
C3 C 0.3728(7) 1.0263(2) 0.7484(4) 0.0711(9) Uani 1 2 a d . . .
H3A H 0.4298 1.0848 0.8019 0.085 Uiso 1 2 a calc R . .
H3B H 0.4972 1.0139 0.6783 0.085 Uiso 1 2 a calc R . .
C4 C 0.3891(5) 0.94612(19) 0.8576(3) 0.0506(6) Uani 1 2 a d . . .
C5 C 0.2018(5) 0.87293(17) 0.8292(3) 0.0458(6) Uani 1 2 a d . . .
C6 C -0.0105(5) 0.88115(17) 0.7002(3) 0.0474(6) Uani 1 2 a d . . .
C7 C 0.2198(5) 0.79293(18) 0.9248(3) 0.0480(6) Uani 1 2 a d . . .
C8 C 0.0242(6) 0.71317(19) 0.8956(4) 0.0561(7) Uani 1 2 a d . . .
C9 C -0.1827(6) 0.72016(19) 0.7611(4) 0.0530(6) Uani 1 2 a d . . .
C10 C -0.1969(5) 0.79950(19) 0.6643(3) 0.0495(6) Uani 1 2 a d . . .
C11 C 0.5935(5) 0.9406(2) 0.9802(3) 0.0525(6) Uani 1 2 a d . . .
H11 H 0.7186 0.9898 0.9989 0.063 Uiso 1 2 a calc R . .
C12 C 0.6092(5) 0.8612(2) 1.0744(3) 0.0532(6) Uani 1 2 a d . . .
C13 C 0.4238(6) 0.7875(2) 1.0459(3) 0.0559(7) Uani 1 2 a d . . .
H13 H 0.4364 0.7343 1.1084 0.067 Uiso 1 2 a calc R . .
C14 C -0.3680(6) 0.6452(2) 0.7291(4) 0.0627(7) Uani 1 2 a d . . .
H14 H -0.3627 0.5934 0.7942 0.075 Uiso 1 2 a calc R . .
C15 C -0.5578(6) 0.6475(3) 0.6019(4) 0.0690(8) Uani 1 2 a d . . .
H15 H -0.6772 0.5968 0.5803 0.083 Uiso 1 2 a calc R . .
C16 C -0.5694(6) 0.7258(3) 0.5066(4) 0.0689(9) Uani 1 2 a d . . .
H16 H -0.6986 0.7278 0.4215 0.083 Uiso 1 2 a calc R . .
C17 C -0.3921(6) 0.8003(2) 0.5369(4) 0.0606(7) Uani 1 2 a d . . .
H17 H -0.402 0.8522 0.4717 0.073 Uiso 1 2 a calc R . .
C19 C 0.9848(7) 0.9260(3) 1.2344(4) 0.0735(9) Uani 1 2 a d . . .
H19A H 0.8881 0.9841 1.2461 0.11 Uiso 1 2 a calc R . .
H19B H 1.0923 0.9341 1.1558 0.11 Uiso 1 2 a calc R . .
H19C H 1.0992 0.9114 1.3265 0.11 Uiso 1 2 a calc R . .
O18 O 0.7992(5) 0.8496(2) 1.1968(2) 0.0708(7) Uani 1 2 a d . . .
O20 O 0.0367(5) 0.64391(18) 0.9785(3) 0.0764(7) Uani 1 2 a d . . .
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 C6 1.291(4) . ?
N1 C2 1.452(5) . ?
C2 C3 1.428(5) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.486(4) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.388(4) . ?
C4 C11 1.396(4) . ?
C5 C7 1.406(4) . ?
C5 C6 1.463(3) . ?
C6 C10 1.481(4) . ?
C7 C13 1.386(4) . ?
C7 C8 1.484(4) . ?
C8 O20 1.219(4) . ?
C8 C9 1.480(4) . ?
C9 C14 1.403(4) . ?
C9 C10 1.407(4) . ?
C10 C17 1.397(4) . ?
C11 C12 1.393(4) . ?
C11 H11 0.93 . ?
C12 O18 1.359(3) . ?
C12 C13 1.387(4) . ?
C13 H13 0.93 . ?
C14 C15 1.380(4) . ?
C14 H14 0.93 . ?
C15 C16 1.387(6) . ?
C15 H15 0.93 . ?
C16 C17 1.372(5) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C19 O18 1.426(4) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10196984
