#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062009.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_4062009
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C17 H15 N O'
_chemical_formula_weight         249.30
_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                90.00
_cell_angle_beta                 94.882(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5260(8)
_cell_length_b                   10.4956(10)
_cell_length_c                   15.3645(16)
_cell_measurement_temperature    173(2)
_cell_volume                     1369.9(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.209
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 O 0.79027(11) 0.22874(10) 0.39135(7) 0.0424(3) Uani 1 1 d . . .
C1 C 0.66455(16) 0.26990(13) 0.36025(9) 0.0306(3) Uani 1 1 d . . .
C2 C 0.48291(15) 0.37806(13) 0.26554(8) 0.0297(3) Uani 1 1 d . . .
C3 C 0.42878(17) 0.44790(14) 0.19759(9) 0.0378(4) Uani 1 1 d . . .
H3A H 0.4987 0.4771 0.1570 0.045 Uiso 1 1 calc R . .
H3B H 0.3201 0.4687 0.1895 0.045 Uiso 1 1 calc R . .
N N 0.64208(12) 0.34108(10) 0.28429(7) 0.0300(3) Uani 1 1 d . . .
C4 C 0.39854(16) 0.32409(12) 0.33650(9) 0.0301(3) Uani 1 1 d . . .
C5 C 0.24114(16) 0.33034(14) 0.35272(10) 0.0370(3) Uani 1 1 d . . .
H5 H 0.1667 0.3743 0.3142 0.044 Uiso 1 1 calc R . .
C6 C 0.19605(18) 0.27053(15) 0.42683(10) 0.0440(4) Uani 1 1 d . . .
H6 H 0.0891 0.2747 0.4397 0.053 Uiso 1 1 calc R . .
C7 C 0.30378(18) 0.20443(16) 0.48289(10) 0.0444(4) Uani 1 1 d . . .
H7 H 0.2693 0.1640 0.5332 0.053 Uiso 1 1 calc R . .
C8 C 0.46090(17) 0.19677(14) 0.46635(9) 0.0374(4) Uani 1 1 d . . .
H8 H 0.5348 0.1508 0.5040 0.045 Uiso 1 1 calc R . .
C9 C 0.50603(15) 0.25868(12) 0.39296(9) 0.0301(3) Uani 1 1 d . . .
C11 C 0.76531(14) 0.38192(13) 0.23259(8) 0.0290(3) Uani 1 1 d . . .
C12 C 0.79693(16) 0.30965(13) 0.15968(9) 0.0315(3) Uani 1 1 d . . .
C13 C 0.90830(17) 0.35736(14) 0.10680(9) 0.0378(4) Uani 1 1 d . . .
H13 H 0.9310 0.3115 0.0561 0.045 Uiso 1 1 calc R . .
C14 C 0.98606(16) 0.47020(14) 0.12704(9) 0.0384(4) Uani 1 1 d . . .
H14 H 1.0614 0.5013 0.0901 0.046 Uiso 1 1 calc R . .
C15 C 0.95513(16) 0.53823(14) 0.20051(9) 0.0379(4) Uani 1 1 d . . .
H15 H 1.0112 0.6148 0.2144 0.045 Uiso 1 1 calc R . .
C16 C 0.84274(15) 0.49595(13) 0.25462(9) 0.0337(3) Uani 1 1 d . . .
C17 C 0.71418(19) 0.18562(14) 0.13923(10) 0.0435(4) Uani 1 1 d . . .
H17A H 0.7410 0.1547 0.0822 0.052 Uiso 1 1 calc R . .
H17B H 0.6001 0.1984 0.1379 0.052 Uiso 1 1 calc R . .
H17C H 0.7474 0.1228 0.1843 0.052 Uiso 1 1 calc R . .
C18 C 0.8054(2) 0.57157(16) 0.33363(11) 0.0516(4) Uani 1 1 d . . .
H18A H 0.6925 0.5904 0.3299 0.062 Uiso 1 1 calc R . .
H18B H 0.8650 0.6515 0.3357 0.062 Uiso 1 1 calc R . .
H18C H 0.8345 0.5220 0.3866 0.062 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
O C1 1.2152(16) . ?
C1 N 1.3853(17) . ?
C1 C9 1.4862(18) . ?
C2 C3 1.3260(19) . ?
C2 N 1.4173(16) . ?
C2 C4 1.4698(19) . ?
N C11 1.4355(16) . ?
C4 C5 1.3872(19) . ?
C4 C9 1.3886(19) . ?
C5 C6 1.383(2) . ?
C6 C7 1.390(2) . ?
C7 C8 1.387(2) . ?
C8 C9 1.384(2) . ?
C11 C16 1.3945(19) . ?
C11 C12 1.3980(19) . ?
C12 C13 1.394(2) . ?
C12 C17 1.501(2) . ?
C13 C14 1.380(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.3935(19) . ?
C16 C18 1.507(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21158503
